cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide

C18H20ClFN6O — CID 122518557

IUPACcis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C18H20ClFN6O/c19-10-5-12-13(7-23-16(12)22-6-10)17-24-8-14(20)18(26-17)25-11-3-1-2-9(4-11)15(21)27/h5-7,9,11,25H,1-4,8H2,(H2,21,27)(H,22,23)(H,24,26)/t9-,11+/m1/s1
InChIKeyHCUUDGWDEJOVIH-KOLCDFICSA-N
MW390.85 g/mol
LogP2.34
Rot. Bonds4

About cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide

cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide (PubChem CID 122518557) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide
PubChem CID122518557
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Namecis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C18H20ClFN6O/c19-10-5-12-13(7-23-16(12)22-6-10)17-24-8-14(20)18(26-17)25-11-3-1-2-9(4-11)15(21)27/h5-7,9,11,25H,1-4,8H2,(H2,21,27)(H,22,23)(H,24,26)/t9-,11+/m1/s1
InChIKeyHCUUDGWDEJOVIH-KOLCDFICSA-N
XLogP2.34
TPSA108.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide 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-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine
CID 126687236
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
5-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 77409829
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid
CID 163891031
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide
CID 122518630
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
CID 77385408
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
CID 77385446
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 77385324
cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122518588

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide (CID 122518557) is cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide is NC(=O)[C@@H]1CCC[C@H](NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is HCUUDGWDEJOVIH-KOLCDFICSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c19-10-5-12-13(7-23-16(12)22-6-10)17-24-8-14(20)18(26-17)25-11-3-1-2-9(4-11)15(21)27/h5-7,9,11,25H,1-4,8H2,(H2,21,27)(H,22,23)(H,24,26)/t9-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 390.85 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 122518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).