N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione

C108H103N23O9 — CID 123885542

IUPACN-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
SMILESC=CC(=C)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CC(C(=O)C=C)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.C=CC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C(CN2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ccnc43)C2)C(=O)C=C)C1
InChIInChI=1S/C54H52N12O4.C54H51N11O5/c1-4-35(3)60-51-47-49(37-22-26-43(27-23-37)70-41-18-10-7-11-19-41)62-65(53(47)59-34-57-51)38-14-12-28-63(30-38)32-44(45(67)5-2)54(68)64-29-13-15-39(31-64)66-52-46(50(55)56-33-58-52)48(61-66)36-20-24-42(25-21-36)69-40-16-8-6-9-17-40;1-3-45(66)43(33-62-29-11-13-37(31-62)64-52-47(44(55)27-28-56-52)49(60-64)35-19-23-41(24-20-35)69-39-15-7-5-8-16-39)54(68)63-30-12-14-38(32-63)65-53-48(51(57-34-58-53)59-46(67)4-2)50(61-65)36-21-25-42(26-22-36)70-40-17-9-6-10-18-40/h4-11,16-27,33-34,38-39,44H,1-3,12-15,28-32H2,(H2,55,56,58)(H,57,59,60);3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t38?,39-,44?;37?,38-,43?/m11/s1
InChIKeyRSBUOSXTWWMDFD-YVCHMHBESA-N
MW1867.16 g/mol
LogP18.52
Rot. Bonds31

About N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione

N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione (PubChem CID 123885542) has the molecular formula C108H103N23O9 and a molecular weight of 1867.16 g/mol. Its IUPAC name is N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione.

Molecular Properties

Compound NameN-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
PubChem CID123885542
Molecular FormulaC108H103N23O9
Molecular Weight1867.16 g/mol
Exact Mass1865.83
IUPAC NameN-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
SMILESC=CC(=C)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CC(C(=O)C=C)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.C=CC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C(CN2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ccnc43)C2)C(=O)C=C)C1
InChIInChI=1S/C54H52N12O4.C54H51N11O5/c1-4-35(3)60-51-47-49(37-22-26-43(27-23-37)70-41-18-10-7-11-19-41)62-65(53(47)59-34-57-51)38-14-12-28-63(30-38)32-44(45(67)5-2)54(68)64-29-13-15-39(31-64)66-52-46(50(55)56-33-58-52)48(61-66)36-20-24-42(25-21-36)69-40-16-8-6-9-17-40;1-3-45(66)43(33-62-29-11-13-37(31-62)64-52-47(44(55)27-28-56-52)49(60-64)35-19-23-41(24-20-35)69-39-15-7-5-8-16-39)54(68)63-30-12-14-38(32-63)65-53-48(51(57-34-58-53)59-46(67)4-2)50(61-65)36-21-25-42(26-22-36)70-40-17-9-6-10-18-40/h4-11,16-27,33-34,38-39,44H,1-3,12-15,28-32H2,(H2,55,56,58)(H,57,59,60);3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t38?,39-,44?;37?,38-,43?/m11/s1
InChIKeyRSBUOSXTWWMDFD-YVCHMHBESA-N
XLogP18.52
TPSA372.84 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.16
LogP ≤ 518.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 25095805
5-[4-[5-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872433
(2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 122432909
(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 132164456
1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134531649
1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 134531674
US11780845, Example 640
CID 155308790
US11780845, Example 637
CID 155308980
US11780845, Example 622
CID 155309248
US11780845, Example 621
CID 155309249
US11780845, Example 627
CID 155309261
US11780845, Example 629
CID 155309522

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?
The IUPAC name of N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione (CID 123885542) is N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione.
What is the SMILES notation for N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?
The canonical SMILES for N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione is C=CC(=C)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CC(C(=O)C=C)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.C=CC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C(CN2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ccnc43)C2)C(=O)C=C)C1.
What is the InChIKey of N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?
The InChIKey is RSBUOSXTWWMDFD-YVCHMHBESA-N. The full InChI is InChI=1S/C54H52N12O4.C54H51N11O5/c1-4-35(3)60-51-47-49(37-22-26-43(27-23-37)70-41-18-10-7-11-19-41)62-65(53(47)59-34-57-51)38-14-12-28-63(30-38)32-44(45(67)5-2)54(68)64-29-13-15-39(31-64)66-52-46(50(55)56-33-58-52)48(61-66)36-20-24-42(25-21-36)69-40-16-8-6-9-17-40;1-3-45(66)43(33-62-29-11-13-37(31-62)64-52-47(44(55)27-28-56-52)49(60-64)35-19-23-41(24-20-35)69-39-15-7-5-8-16-39)54(68)63-30-12-14-38(32-63)65-53-48(51(57-34-58-53)59-46(67)4-2)50(61-65)36-21-25-42(26-22-36)70-40-17-9-6-10-18-40/h4-11,16-27,33-34,38-39,44H,1-3,12-15,28-32H2,(H2,55,56,58)(H,57,59,60);3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t38?,39-,44?;37?,38-,43?/m11/s1.
What are the key properties of N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?
N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione has a molecular weight of 1867.16 g/mol, XLogP of 18.52, 31 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[2-[[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-oxopent-4-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]prop-2-enamide;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione is sourced from PubChem (CID 123885542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).