(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H28ClN7O2 — CID 130268287

IUPAC(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOCCN(C)c1nc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cc1Cl
InChIInChI=1S/C25H28ClN7O2/c1-15-21(11-19(26)23(30-15)33(3)7-8-35-4)32-24-28-6-5-20(31-24)16-9-17(12-27)22-18(10-16)25(2,14-34)13-29-22/h5-6,9-11,29,34H,7-8,13-14H2,1-4H3,(H,28,31,32)/t25-/m1/s1
InChIKeyDEDWRKDERCYTQS-RUZDIDTESA-N
MW494.00 g/mol
LogP3.87
Rot. Bonds8

About (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268287) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130268287
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOCCN(C)c1nc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cc1Cl
InChIInChI=1S/C25H28ClN7O2/c1-15-21(11-19(26)23(30-15)33(3)7-8-35-4)32-24-28-6-5-20(31-24)16-9-17(12-27)22-18(10-16)25(2,14-34)13-29-22/h5-6,9-11,29,34H,7-8,13-14H2,1-4H3,(H,28,31,32)/t25-/m1/s1
InChIKeyDEDWRKDERCYTQS-RUZDIDTESA-N
XLogP3.87
TPSA119.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Related Compounds

5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908
5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271158
(3R)-5-[2-[[6-(2-ethylbutoxy)-2,5-dimethyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268754
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580778
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
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
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-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270613
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268287) is (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCN(C)c1nc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cc1Cl.
What is the InChIKey of (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is DEDWRKDERCYTQS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-15-21(11-19(26)23(30-15)33(3)7-8-35-4)32-24-28-6-5-20(31-24)16-9-17(12-27)22-18(10-16)25(2,14-34)13-29-22/h5-6,9-11,29,34H,7-8,13-14H2,1-4H3,(H,28,31,32)/t25-/m1/s1.
What are the key properties of (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 494.00 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[[5-chloro-6-[2-methoxyethyl(methyl)amino]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).