1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine

C19H20ClF2N5 — CID 145012759

IUPAC1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
SMILESCNC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C19H20ClF2N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27)
InChIKeyUQIISHCDRFVJNC-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.50
Rot. Bonds4

About 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine

1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine (PubChem CID 145012759) has the molecular formula C19H20ClF2N5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
PubChem CID145012759
Molecular FormulaC19H20ClF2N5
Molecular Weight391.85 g/mol
Exact Mass391.14
IUPAC Name1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
SMILESCNC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C19H20ClF2N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27)
InChIKeyUQIISHCDRFVJNC-UHFFFAOYSA-N
XLogP4.50
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696
N-[(3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethylimidazole-4-carboxamide
CID 118882952
N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide
CID 130303770
trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 155318707
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde
CID 145012847
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
3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
CID 118882810
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
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
CID 118882552
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 118882546
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
CID 130303867

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The IUPAC name of 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine (CID 145012759) is 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine is CNC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The InChIKey is UQIISHCDRFVJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27).
What are the key properties of 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine has a molecular weight of 391.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 145012759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).