(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine

C41H38ClF2N13 — CID 170010725

IUPAC(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine
SMILESCN[C@H]1CN(c2cnc3nc(-c4cc(F)c5nc(C)cn5c4)ncc3c2)CC1C1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(Cl)c3c2)CC(C)N1
InChIInChI=1S/C41H38ClF2N13/c1-21-14-55(28-9-29-31(42)10-34(51-40(29)48-13-28)23-5-25-16-54(4)53-37(25)32(43)7-23)20-36(49-21)30-18-56(19-35(30)45-3)27-6-24-11-46-39(52-38(24)47-12-27)26-8-33(44)41-50-22(2)15-57(41)17-26/h5-13,15-17,21,30,35-36,45,49H,14,18-20H2,1-4H3/t21?,30?,35-,36?/m0/s1
InChIKeyWAUQFUBVCDFGTL-FGENJINESA-N
MW786.30 g/mol
LogP5.97
Rot. Bonds6

About (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine

(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine (PubChem CID 170010725) has the molecular formula C41H38ClF2N13 and a molecular weight of 786.30 g/mol. Its IUPAC name is (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine
PubChem CID170010725
Molecular FormulaC41H38ClF2N13
Molecular Weight786.30 g/mol
Exact Mass785.30
IUPAC Name(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine
SMILESCN[C@H]1CN(c2cnc3nc(-c4cc(F)c5nc(C)cn5c4)ncc3c2)CC1C1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(Cl)c3c2)CC(C)N1
InChIInChI=1S/C41H38ClF2N13/c1-21-14-55(28-9-29-31(42)10-34(51-40(29)48-13-28)23-5-25-16-54(4)53-37(25)32(43)7-23)20-36(49-21)30-18-56(19-35(30)45-3)27-6-24-11-46-39(52-38(24)47-12-27)26-8-33(44)41-50-22(2)15-57(41)17-26/h5-13,15-17,21,30,35-36,45,49H,14,18-20H2,1-4H3/t21?,30?,35-,36?/m0/s1
InChIKeyWAUQFUBVCDFGTL-FGENJINESA-N
XLogP5.97
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.30
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine (CID 170010725) is (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine is CN[C@H]1CN(c2cnc3nc(-c4cc(F)c5nc(C)cn5c4)ncc3c2)CC1C1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(Cl)c3c2)CC(C)N1.
What is the InChIKey of (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine?
The InChIKey is WAUQFUBVCDFGTL-FGENJINESA-N. The full InChI is InChI=1S/C41H38ClF2N13/c1-21-14-55(28-9-29-31(42)10-34(51-40(29)48-13-28)23-5-25-16-54(4)53-37(25)32(43)7-23)20-36(49-21)30-18-56(19-35(30)45-3)27-6-24-11-46-39(52-38(24)47-12-27)26-8-33(44)41-50-22(2)15-57(41)17-26/h5-13,15-17,21,30,35-36,45,49H,14,18-20H2,1-4H3/t21?,30?,35-,36?/m0/s1.
What are the key properties of (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine?
(3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine has a molecular weight of 786.30 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 170010725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).