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

C26H31ClN6O — CID 135255743

IUPACN-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C26H31ClN6O/c1-2-24(34)30-18-8-6-12-33(16-18)19-9-5-7-17(13-19)31-26-29-15-22(27)25(32-26)21-14-28-23-11-4-3-10-20(21)23/h2-4,10-11,14-15,17-19,28H,1,5-9,12-13,16H2,(H,30,34)(H,29,31,32)/t17-,18+,19+/m1/s1
InChIKeyBNDCMAZGVVBWKP-QYZOEREBSA-N
MW479.03 g/mol
LogP4.77
Rot. Bonds6

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

N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide (PubChem CID 135255743) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
PubChem CID135255743
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC NameN-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C26H31ClN6O/c1-2-24(34)30-18-8-6-12-33(16-18)19-9-5-7-17(13-19)31-26-29-15-22(27)25(32-26)21-14-28-23-11-4-3-10-20(21)23/h2-4,10-11,14-15,17-19,28H,1,5-9,12-13,16H2,(H,30,34)(H,29,31,32)/t17-,18+,19+/m1/s1
InChIKeyBNDCMAZGVVBWKP-QYZOEREBSA-N
XLogP4.77
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

2-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-3-yl]prop-2-enamide
CID 140794504
N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 135255427
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-[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
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
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide
CID 129306245
(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255404
1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one
CID 135255749
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
(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255451
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of 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) is N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.
What is the InChIKey of N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is BNDCMAZGVVBWKP-QYZOEREBSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-2-24(34)30-18-8-6-12-33(16-18)19-9-5-7-17(13-19)31-26-29-15-22(27)25(32-26)21-14-28-23-11-4-3-10-20(21)23/h2-4,10-11,14-15,17-19,28H,1,5-9,12-13,16H2,(H,30,34)(H,29,31,32)/t17-,18+,19+/m1/s1.
What are the key properties of N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide?
N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 479.03 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135255743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).