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

C28H30N8O — CID 130271030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCN1CCN(Cc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1
InChIInChI=1S/C28H30N8O/c1-28(18-37)17-32-26-22(15-30)12-21(13-23(26)28)24-5-6-31-27(33-24)34-25-11-19(14-29)3-4-20(25)16-36-9-7-35(2)8-10-36/h3-6,11-13,32,37H,7-10,16-18H2,1-2H3,(H,31,33,34)/t28-/m1/s1
InChIKeyUGMFAYFDHFKGHC-MUUNZHRXSA-N
MW494.60 g/mol
LogP3.05
Rot. Bonds6

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

(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271030) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271030
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCN1CCN(Cc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1
InChIInChI=1S/C28H30N8O/c1-28(18-37)17-32-26-22(15-30)12-21(13-23(26)28)24-5-6-31-27(33-24)34-25-11-19(14-29)3-4-20(25)16-36-9-7-35(2)8-10-36/h3-6,11-13,32,37H,7-10,16-18H2,1-2H3,(H,31,33,34)/t28-/m1/s1
InChIKeyUGMFAYFDHFKGHC-MUUNZHRXSA-N
XLogP3.05
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (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) is (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CCN(Cc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1.
What is the InChIKey of (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is UGMFAYFDHFKGHC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N8O/c1-28(18-37)17-32-26-22(15-30)12-21(13-23(26)28)24-5-6-31-27(33-24)34-25-11-19(14-29)3-4-20(25)16-36-9-7-35(2)8-10-36/h3-6,11-13,32,37H,7-10,16-18H2,1-2H3,(H,31,33,34)/t28-/m1/s1.
What are the key properties of (3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 494.60 g/mol, XLogP of 3.05, 6 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-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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