5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C22H20ClN5O — CID 130270743

IUPAC5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H20ClN5O/c1-13-3-4-16(23)9-19(13)28-21-25-6-5-18(27-21)14-7-15(10-24)20-17(8-14)22(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,25,27,28)
InChIKeyHEFUJRAQUXESOZ-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.40
Rot. Bonds4

About 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270743) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270743
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCc1ccc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H20ClN5O/c1-13-3-4-16(23)9-19(13)28-21-25-6-5-18(27-21)14-7-15(10-24)20-17(8-14)22(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,25,27,28)
InChIKeyHEFUJRAQUXESOZ-UHFFFAOYSA-N
XLogP4.40
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270743) is 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1ccc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is HEFUJRAQUXESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-13-3-4-16(23)9-19(13)28-21-25-6-5-18(27-21)14-7-15(10-24)20-17(8-14)22(2,12-29)11-26-20/h3-9,26,29H,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 405.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).