[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid

C28H33ClN6O3 — CID 129279240

IUPAC[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid
SMILESC=CC(=O)N1CCC(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C28H33ClN6O3/c1-2-25(36)34-12-10-18(11-13-34)17-35(28(37)38)20-7-5-6-19(14-20)32-27-31-16-23(29)26(33-27)22-15-30-24-9-4-3-8-21(22)24/h2-4,8-9,15-16,18-20,30H,1,5-7,10-14,17H2,(H,37,38)(H,31,32,33)/t19-,20+/m1/s1
InChIKeyWMVIVQIQBQVVEL-UXHICEINSA-N
MW537.06 g/mol
LogP5.41
Rot. Bonds7

About [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid

[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid (PubChem CID 129279240) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid
PubChem CID129279240
Molecular FormulaC28H33ClN6O3
Molecular Weight537.06 g/mol
Exact Mass536.23
IUPAC Name[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid
SMILESC=CC(=O)N1CCC(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C28H33ClN6O3/c1-2-25(36)34-12-10-18(11-13-34)17-35(28(37)38)20-7-5-6-19(14-20)32-27-31-16-23(29)26(33-27)22-15-30-24-9-4-3-8-21(22)24/h2-4,8-9,15-16,18-20,30H,1,5-7,10-14,17H2,(H,37,38)(H,31,32,33)/t19-,20+/m1/s1
InChIKeyWMVIVQIQBQVVEL-UXHICEINSA-N
XLogP5.41
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid 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 [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid?
The IUPAC name of [(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) is [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid is C=CC(=O)N1CCC(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid?
The InChIKey is WMVIVQIQBQVVEL-UXHICEINSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-2-25(36)34-12-10-18(11-13-34)17-35(28(37)38)20-7-5-6-19(14-20)32-27-31-16-23(29)26(33-27)22-15-30-24-9-4-3-8-21(22)24/h2-4,8-9,15-16,18-20,30H,1,5-7,10-14,17H2,(H,37,38)(H,31,32,33)/t19-,20+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid?
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid has a molecular weight of 537.06 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamic acid is sourced from PubChem (CID 129279240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).