5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C19H18ClN7O — CID 146569733

IUPAC5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCn1nc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cc1Cl
InChIInChI=1S/C19H18ClN7O/c1-19(10-28)9-23-17-12(8-21)5-11(6-13(17)19)14-3-4-22-18(24-14)25-16-7-15(20)27(2)26-16/h3-7,23,28H,9-10H2,1-2H3,(H,22,24,25,26)
InChIKeyHKLNDOFVUCIFGU-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.82
Rot. Bonds4

About 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 146569733) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID146569733
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCn1nc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cc1Cl
InChIInChI=1S/C19H18ClN7O/c1-19(10-28)9-23-17-12(8-21)5-11(6-13(17)19)14-3-4-22-18(24-14)25-16-7-15(20)27(2)26-16/h3-7,23,28H,9-10H2,1-2H3,(H,22,24,25,26)
InChIKeyHKLNDOFVUCIFGU-UHFFFAOYSA-N
XLogP2.82
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428148
3-(hydroxymethyl)-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 146569797
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N,1-trimethylpyrazole-3-carboxamide
CID 145428092
5-[2-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580882
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 130271034
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428079
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-4-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428249

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 146569733) is 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cn1nc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)cc1Cl.
What is the InChIKey of 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is HKLNDOFVUCIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-19(10-28)9-23-17-12(8-21)5-11(6-13(17)19)14-3-4-22-18(24-14)25-16-7-15(20)27(2)26-16/h3-7,23,28H,9-10H2,1-2H3,(H,22,24,25,26).
What are the key properties of 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 395.85 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 146569733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).