5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C23H21ClN6O — CID 138580930

IUPAC5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4CCN5)n3)cc21
InChIInChI=1S/C23H21ClN6O/c1-23(12-31)11-28-21-14(10-25)6-13(7-17(21)23)18-3-5-27-22(29-18)30-20-9-15(24)8-19-16(20)2-4-26-19/h3,5-9,26,28,31H,2,4,11-12H2,1H3,(H,27,29,30)
InChIKeyNFSZSDPKWWJQQV-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.06
Rot. Bonds4

About 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580930) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580930
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4CCN5)n3)cc21
InChIInChI=1S/C23H21ClN6O/c1-23(12-31)11-28-21-14(10-25)6-13(7-17(21)23)18-3-5-27-22(29-18)30-20-9-15(24)8-19-16(20)2-4-26-19/h3,5-9,26,28,31H,2,4,11-12H2,1H3,(H,27,29,30)
InChIKeyNFSZSDPKWWJQQV-UHFFFAOYSA-N
XLogP4.06
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]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 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580930) is 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4CCN5)n3)cc21.
What is the InChIKey of 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is NFSZSDPKWWJQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-23(12-31)11-28-21-14(10-25)6-13(7-17(21)23)18-3-5-27-22(29-18)30-20-9-15(24)8-19-16(20)2-4-26-19/h3,5-9,26,28,31H,2,4,11-12H2,1H3,(H,27,29,30).
What are the key properties of 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 432.92 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).