N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide

C32H40ClN7O3 — CID 154316296

IUPACN-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCN(C(=O)C=CCN2CCOCC2)CC1
InChIInChI=1S/C32H40ClN7O3/c33-27-21-35-32(38-30(27)26-20-34-28-8-2-1-7-25(26)28)37-24-6-3-5-23(19-24)36-31(42)22-10-13-40(14-11-22)29(41)9-4-12-39-15-17-43-18-16-39/h1-2,4,7-9,20-24,34H,3,5-6,10-19H2,(H,36,42)(H,35,37,38)/t23-,24+/m1/s1
InChIKeyCVGQWZJYAGTHDT-RPWUZVMVSA-N
MW606.17 g/mol
LogP4.24
Rot. Bonds8

About N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide

N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide (PubChem CID 154316296) has the molecular formula C32H40ClN7O3 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide
PubChem CID154316296
Molecular FormulaC32H40ClN7O3
Molecular Weight606.17 g/mol
Exact Mass605.29
IUPAC NameN-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCN(C(=O)C=CCN2CCOCC2)CC1
InChIInChI=1S/C32H40ClN7O3/c33-27-21-35-32(38-30(27)26-20-34-28-8-2-1-7-25(26)28)37-24-6-3-5-23(19-24)36-31(42)22-10-13-40(14-11-22)29(41)9-4-12-39-15-17-43-18-16-39/h1-2,4,7-9,20-24,34H,3,5-6,10-19H2,(H,36,42)(H,35,37,38)/t23-,24+/m1/s1
InChIKeyCVGQWZJYAGTHDT-RPWUZVMVSA-N
XLogP4.24
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.17
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide (CID 154316296) is N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CCN(C(=O)C=CCN2CCOCC2)CC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide?
The InChIKey is CVGQWZJYAGTHDT-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H40ClN7O3/c33-27-21-35-32(38-30(27)26-20-34-28-8-2-1-7-25(26)28)37-24-6-3-5-23(19-24)36-31(42)22-10-13-40(14-11-22)29(41)9-4-12-39-15-17-43-18-16-39/h1-2,4,7-9,20-24,34H,3,5-6,10-19H2,(H,36,42)(H,35,37,38)/t23-,24+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide?
N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide has a molecular weight of 606.17 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(4-morpholin-4-ylbut-2-enoyl)piperidine-4-carboxamide is sourced from PubChem (CID 154316296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).