(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide

C26H24FN7O2 — CID 168723558

IUPAC(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(N6CCC6)n5)cnc4cn3)cc21
InChIInChI=1S/C26H24FN7O2/c1-26(27)15-36-14-17-4-3-16(9-19(17)26)24(35)31-11-18-10-21-22(12-29-18)30-13-23(32-21)20-5-6-28-25(33-20)34-7-2-8-34/h3-6,9-10,12-13H,2,7-8,11,14-15H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyRGVDHWOLFCMNRR-AREMUKBSSA-N
MW485.52 g/mol
LogP3.34
Rot. Bonds5

About (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723558) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723558
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(N6CCC6)n5)cnc4cn3)cc21
InChIInChI=1S/C26H24FN7O2/c1-26(27)15-36-14-17-4-3-16(9-19(17)26)24(35)31-11-18-10-21-22(12-29-18)30-13-23(32-21)20-5-6-28-25(33-20)34-7-2-8-34/h3-6,9-10,12-13H,2,7-8,11,14-15H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyRGVDHWOLFCMNRR-AREMUKBSSA-N
XLogP3.34
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723651
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723733
(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723522
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682193
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723789
(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544880
(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545008
4-cyano-N-[[2-(7-fluoro-1,2-dimethylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682165

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723558) is (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccnc(N6CCC6)n5)cnc4cn3)cc21.
What is the InChIKey of (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is RGVDHWOLFCMNRR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-26(27)15-36-14-17-4-3-16(9-19(17)26)24(35)31-11-18-10-21-22(12-29-18)30-13-23(32-21)20-5-6-28-25(33-20)34-7-2-8-34/h3-6,9-10,12-13H,2,7-8,11,14-15H2,1H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).