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

C21H18ClFN6O2 — CID 130268862

IUPAC(3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C21H18ClFN6O2/c1-21(10-30)9-27-17-12(6-24)3-11(4-14(17)21)18-15(23)8-26-20(29-18)28-16-5-13(22)7-25-19(16)31-2/h3-5,7-8,27,30H,9-10H2,1-2H3,(H,26,28,29)/t21-/m1/s1
InChIKeyRGCKETXXVRCNFZ-OAQYLSRUSA-N
MW440.87 g/mol
LogP3.63
Rot. Bonds5

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

(3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268862) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130268862
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name(3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C21H18ClFN6O2/c1-21(10-30)9-27-17-12(6-24)3-11(4-14(17)21)18-15(23)8-26-20(29-18)28-16-5-13(22)7-25-19(16)31-2/h3-5,7-8,27,30H,9-10H2,1-2H3,(H,26,28,29)/t21-/m1/s1
InChIKeyRGCKETXXVRCNFZ-OAQYLSRUSA-N
XLogP3.63
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-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-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268862) is (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-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-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ncc(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-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is RGCKETXXVRCNFZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-21(10-30)9-27-17-12(6-24)3-11(4-14(17)21)18-15(23)8-26-20(29-18)28-16-5-13(22)7-25-19(16)31-2/h3-5,7-8,27,30H,9-10H2,1-2H3,(H,26,28,29)/t21-/m1/s1.
What are the key properties of (3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 440.87 g/mol, XLogP of 3.63, 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-2-methoxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).