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

C54H51N11O5 — CID 58223288

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
SMILESC=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/C54H51N11O5/c1-3-45(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/h3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t37?,38-,43?/m1/s1
InChIKeyNEOGXZBZIAKADQ-POLQAEKQSA-N
MW934.07 g/mol
LogP9.07
Rot. Bonds15

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

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 (PubChem CID 58223288) has the molecular formula C54H51N11O5 and a molecular weight of 934.07 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.

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
PubChem CID58223288
Molecular FormulaC54H51N11O5
Molecular Weight934.07 g/mol
Exact Mass933.41
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
SMILESC=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/C54H51N11O5/c1-3-45(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/h3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t37?,38-,43?/m1/s1
InChIKeyNEOGXZBZIAKADQ-POLQAEKQSA-N
XLogP9.07
TPSA188.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.07
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Launch Full Analysis

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?
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 (CID 58223288) 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.
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?
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 is 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?
The InChIKey is NEOGXZBZIAKADQ-POLQAEKQSA-N. The full InChI is InChI=1S/C54H51N11O5/c1-3-45(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/h3-10,15-28,34,37-38,43H,1-2,11-14,29-33H2,(H2,55,56)(H,57,58,59,67)/t37?,38-,43?/m1/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?
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 has a molecular weight of 934.07 g/mol, XLogP of 9.07, 15 rotatable bonds, 2 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 58223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).