1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H31ClN6O — CID 129306581

IUPAC1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C26H31ClN6O/c1-2-24(34)33-11-10-17(16-33)13-28-18-6-5-7-19(12-18)31-26-30-15-22(27)25(32-26)21-14-29-23-9-4-3-8-20(21)23/h2-4,8-9,14-15,17-19,28-29H,1,5-7,10-13,16H2,(H,30,31,32)/t17?,18-,19+/m0/s1
InChIKeyZXSAIOMALFLYFU-JLMCIHFGSA-N
MW479.03 g/mol
LogP4.63
Rot. Bonds7

About 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 129306581) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID129306581
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC Name1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C26H31ClN6O/c1-2-24(34)33-11-10-17(16-33)13-28-18-6-5-7-19(12-18)31-26-30-15-22(27)25(32-26)21-14-29-23-9-4-3-8-20(21)23/h2-4,8-9,14-15,17-19,28-29H,1,5-7,10-13,16H2,(H,30,31,32)/t17?,18-,19+/m0/s1
InChIKeyZXSAIOMALFLYFU-JLMCIHFGSA-N
XLogP4.63
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one 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

1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306582
1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one
CID 135255519
1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 158181620
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid
CID 129279240
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]prop-2-enamide
CID 135255563
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255405
1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 135255567
N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
CID 135255743
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 129306581) is 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.
What is the InChIKey of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZXSAIOMALFLYFU-JLMCIHFGSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-2-24(34)33-11-10-17(16-33)13-28-18-6-5-7-19(12-18)31-26-30-15-22(27)25(32-26)21-14-29-23-9-4-3-8-20(21)23/h2-4,8-9,14-15,17-19,28-29H,1,5-7,10-13,16H2,(H,30,31,32)/t17?,18-,19+/m0/s1.
What are the key properties of 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 479.03 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129306581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).