N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide

C43H41Cl2N11O — CID 134560380

IUPACN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3Cl)c[nH]c2c1)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C43H41Cl2N11O/c44-35-24-50-43(55-40(35)33-21-47-37-8-2-1-7-31(33)37)53-29-6-4-18-56(25-29)30-13-11-27(12-14-30)51-39(57)16-10-26-9-15-32-34(22-48-38(32)19-26)41-36(45)23-49-42(54-41)52-28-5-3-17-46-20-28/h1-2,7-16,19,21-24,28-29,46-48H,3-6,17-18,20,25H2,(H,51,57)(H,49,52,54)(H,50,53,55)/t28-,29-/m1/s1
InChIKeyZWUIIVZJWXHBGN-FQLXRVMXSA-N
MW798.78 g/mol
LogP8.77
Rot. Bonds10

About N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide

N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide (PubChem CID 134560380) has the molecular formula C43H41Cl2N11O and a molecular weight of 798.78 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide
PubChem CID134560380
Molecular FormulaC43H41Cl2N11O
Molecular Weight798.78 g/mol
Exact Mass797.29
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3Cl)c[nH]c2c1)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C43H41Cl2N11O/c44-35-24-50-43(55-40(35)33-21-47-37-8-2-1-7-31(33)37)53-29-6-4-18-56(25-29)30-13-11-27(12-14-30)51-39(57)16-10-26-9-15-32-34(22-48-38(32)19-26)41-36(45)23-49-42(54-41)52-28-5-3-17-46-20-28/h1-2,7-16,19,21-24,28-29,46-48H,3-6,17-18,20,25H2,(H,51,57)(H,49,52,54)(H,50,53,55)/t28-,29-/m1/s1
InChIKeyZWUIIVZJWXHBGN-FQLXRVMXSA-N
XLogP8.77
TPSA151.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.78
LogP ≤ 58.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide;hydrochloride
CID 118418007
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
1-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]ethanone
CID 162662638
(3S)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-3-carboxamide
CID 118417809
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 118024711
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide (CID 134560380) is N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide is O=C(C=Cc1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3Cl)c[nH]c2c1)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide?
The InChIKey is ZWUIIVZJWXHBGN-FQLXRVMXSA-N. The full InChI is InChI=1S/C43H41Cl2N11O/c44-35-24-50-43(55-40(35)33-21-47-37-8-2-1-7-31(33)37)53-29-6-4-18-56(25-29)30-13-11-27(12-14-30)51-39(57)16-10-26-9-15-32-34(22-48-38(32)19-26)41-36(45)23-49-42(54-41)52-28-5-3-17-46-20-28/h1-2,7-16,19,21-24,28-29,46-48H,3-6,17-18,20,25H2,(H,51,57)(H,49,52,54)(H,50,53,55)/t28-,29-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide?
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide has a molecular weight of 798.78 g/mol, XLogP of 8.77, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide is sourced from PubChem (CID 134560380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).