1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine

C17H20ClFN6 — CID 126687236

IUPAC1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine
SMILESNC1CCCC(NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C17H20ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-7,10-11,24H,1-3,5,8,20H2,(H,21,22)(H,23,25)
InChIKeyLDFWCPXMCWCIQQ-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.56
Rot. Bonds3

About 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine

1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine (PubChem CID 126687236) has the molecular formula C17H20ClFN6 and a molecular weight of 362.84 g/mol. Its IUPAC name is 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine
PubChem CID126687236
Molecular FormulaC17H20ClFN6
Molecular Weight362.84 g/mol
Exact Mass362.14
IUPAC Name1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine
SMILESNC1CCCC(NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C17H20ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-7,10-11,24H,1-3,5,8,20H2,(H,21,22)(H,23,25)
InChIKeyLDFWCPXMCWCIQQ-UHFFFAOYSA-N
XLogP2.56
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine 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

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
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
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
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
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
N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide
CID 122518630
1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459416
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine
CID 122518647
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine?
The IUPAC name of 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) is 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine is NC1CCCC(NC2=C(F)CN=C(c3c[nH]c4ncc(Cl)cc34)N2)C1.
What is the InChIKey of 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine?
The InChIKey is LDFWCPXMCWCIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-7,10-11,24H,1-3,5,8,20H2,(H,21,22)(H,23,25).
What are the key properties of 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine?
1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine has a molecular weight of 362.84 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 126687236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).