(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C25H29N7O2 — CID 145428219

IUPAC(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)nn1CC1CCCCO1
InChIInChI=1S/C25H29N7O2/c1-16-9-22(31-32(16)13-19-5-3-4-8-34-19)30-24-27-7-6-21(29-24)17-10-18(12-26)23-20(11-17)25(2,15-33)14-28-23/h6-7,9-11,19,28,33H,3-5,8,13-15H2,1-2H3,(H,27,29,30,31)/t19?,25-/m1/s1
InChIKeyJVKBVXBOOUVGBF-OPEAARRCSA-N
MW459.55 g/mol
LogP3.51
Rot. Bonds6

About (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 145428219) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
PubChem CID145428219
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)nn1CC1CCCCO1
InChIInChI=1S/C25H29N7O2/c1-16-9-22(31-32(16)13-19-5-3-4-8-34-19)30-24-27-7-6-21(29-24)17-10-18(12-26)23-20(11-17)25(2,15-33)14-28-23/h6-7,9-11,19,28,33H,3-5,8,13-15H2,1-2H3,(H,27,29,30,31)/t19?,25-/m1/s1
InChIKeyJVKBVXBOOUVGBF-OPEAARRCSA-N
XLogP3.51
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 145428219) is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is Cc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)nn1CC1CCCCO1.
What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The InChIKey is JVKBVXBOOUVGBF-OPEAARRCSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16-9-22(31-32(16)13-19-5-3-4-8-34-19)30-24-27-7-6-21(29-24)17-10-18(12-26)23-20(11-17)25(2,15-33)14-28-23/h6-7,9-11,19,28,33H,3-5,8,13-15H2,1-2H3,(H,27,29,30,31)/t19?,25-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145428219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).