(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C29H31N7O2 — CID 130271227

IUPAC(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C29H31N7O2/c1-19-11-20(4-6-36-7-9-38-10-8-36)22(15-30)14-26(19)35-28-32-5-3-25(34-28)21-12-23(16-31)27-24(13-21)29(2,18-37)17-33-27/h3,5,11-14,33,37H,4,6-10,17-18H2,1-2H3,(H,32,34,35)/t29-/m1/s1
InChIKeyVQBPWNWQPUQVHN-GDLZYMKVSA-N
MW509.61 g/mol
LogP3.49
Rot. Bonds7

About (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271227) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271227
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C29H31N7O2/c1-19-11-20(4-6-36-7-9-38-10-8-36)22(15-30)14-26(19)35-28-32-5-3-25(34-28)21-12-23(16-31)27-24(13-21)29(2,18-37)17-33-27/h3,5,11-14,33,37H,4,6-10,17-18H2,1-2H3,(H,32,34,35)/t29-/m1/s1
InChIKeyVQBPWNWQPUQVHN-GDLZYMKVSA-N
XLogP3.49
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271227) is (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is VQBPWNWQPUQVHN-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19-11-20(4-6-36-7-9-38-10-8-36)22(15-30)14-26(19)35-28-32-5-3-25(34-28)21-12-23(16-31)27-24(13-21)29(2,18-37)17-33-27/h3,5,11-14,33,37H,4,6-10,17-18H2,1-2H3,(H,32,34,35)/t29-/m1/s1.
What are the key properties of (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[5-cyano-2-methyl-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).