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

C23H24ClN6O2P — CID 130268847

IUPAC(3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1nc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H24ClN6O2P/c1-13-19(9-17(24)21(28-13)33(3,4)32)30-22-26-6-5-18(29-22)14-7-15(10-25)20-16(8-14)23(2,12-31)11-27-20/h5-9,27,31H,11-12H2,1-4H3,(H,26,29,30)/t23-/m1/s1
InChIKeyXKLAAWGMZBSTJU-HSZRJFAPSA-N
MW482.91 g/mol
LogP4.04
Rot. Bonds5

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

(3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268847) has the molecular formula C23H24ClN6O2P and a molecular weight of 482.91 g/mol. Its IUPAC name is (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-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-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130268847
Molecular FormulaC23H24ClN6O2P
Molecular Weight482.91 g/mol
Exact Mass482.14
IUPAC Name(3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1nc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C23H24ClN6O2P/c1-13-19(9-17(24)21(28-13)33(3,4)32)30-22-26-6-5-18(29-22)14-7-15(10-25)20-16(8-14)23(2,12-31)11-27-20/h5-9,27,31H,11-12H2,1-4H3,(H,26,29,30)/t23-/m1/s1
InChIKeyXKLAAWGMZBSTJU-HSZRJFAPSA-N
XLogP4.04
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)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 (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-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-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268847) is (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-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-dimethylphosphoryl-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-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1nc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is XKLAAWGMZBSTJU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24ClN6O2P/c1-13-19(9-17(24)21(28-13)33(3,4)32)30-22-26-6-5-18(29-22)14-7-15(10-25)20-16(8-14)23(2,12-31)11-27-20/h5-9,27,31H,11-12H2,1-4H3,(H,26,29,30)/t23-/m1/s1.
What are the key properties of (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 482.91 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).