(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C22H19ClFN5O2 — CID 130271012

IUPAC(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29)/t22-/m1/s1
InChIKeyFXIOHTXAGOPZHQ-JOCHJYFZSA-N
MW439.88 g/mol
LogP4.24
Rot. Bonds5

About (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271012) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271012
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29)/t22-/m1/s1
InChIKeyFXIOHTXAGOPZHQ-JOCHJYFZSA-N
XLogP4.24
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2,5-dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
(3R)-5-[2-[5-chloro-2-(2-methylsulfonylethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270613
5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
N-[5-chloro-3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 130271034
(3R)-5-[2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270832
3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580874
(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130269168
(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268788
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-5-methyl-2-(2-methylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130269031
(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270978

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271012) is (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is FXIOHTXAGOPZHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29)/t22-/m1/s1.
What are the key properties of (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 439.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).