(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C22H22N6O2 — CID 130268923

IUPAC(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c(=O)n(C)c1
InChIInChI=1S/C22H22N6O2/c1-13-6-18(20(30)28(3)10-13)27-21-24-5-4-17(26-21)14-7-15(9-23)19-16(8-14)22(2,12-29)11-25-19/h4-8,10,25,29H,11-12H2,1-3H3,(H,24,26,27)/t22-/m1/s1
InChIKeyMWFFONLYVXKSJZ-JOCHJYFZSA-N
MW402.46 g/mol
LogP2.44
Rot. Bonds4

About (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268923) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130268923
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c(=O)n(C)c1
InChIInChI=1S/C22H22N6O2/c1-13-6-18(20(30)28(3)10-13)27-21-24-5-4-17(26-21)14-7-15(9-23)19-16(8-14)22(2,12-29)11-25-19/h4-8,10,25,29H,11-12H2,1-3H3,(H,24,26,27)/t22-/m1/s1
InChIKeyMWFFONLYVXKSJZ-JOCHJYFZSA-N
XLogP2.44
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
3-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylbenzoic acid
CID 130271098
5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569758
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
6-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 155110733
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271030
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
3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 155110764

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268923) is (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c(=O)n(C)c1.
What is the InChIKey of (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is MWFFONLYVXKSJZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-6-18(20(30)28(3)10-13)27-21-24-5-4-17(26-21)14-7-15(9-23)19-16(8-14)22(2,12-29)11-25-19/h4-8,10,25,29H,11-12H2,1-3H3,(H,24,26,27)/t22-/m1/s1.
What are the key properties of (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).