N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C29H21FN6O4 — CID 164624542

IUPACN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)c(F)c3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C29H21FN6O4/c1-35-13-11-21-26(35)32-16-33-29(21)40-24-10-5-17(14-23(24)30)34-28(38)22-15-36(18-6-8-19(39-2)9-7-18)27-20(25(22)37)4-3-12-31-27/h3-16H,1-2H3,(H,34,38)
InChIKeyTVXULTQPPNGKPG-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.86
Rot. Bonds6

About N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164624542) has the molecular formula C29H21FN6O4 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164624542
Molecular FormulaC29H21FN6O4
Molecular Weight536.52 g/mol
Exact Mass536.16
IUPAC NameN-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)c(F)c3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C29H21FN6O4/c1-35-13-11-21-26(35)32-16-33-29(21)40-24-10-5-17(14-23(24)30)34-28(38)22-15-36(18-6-8-19(39-2)9-7-18)27-20(25(22)37)4-3-12-31-27/h3-16H,1-2H3,(H,34,38)
InChIKeyTVXULTQPPNGKPG-UHFFFAOYSA-N
XLogP4.86
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164624542) is N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is COc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)c(F)c3)c(=O)c3cccnc32)cc1.
What is the InChIKey of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is TVXULTQPPNGKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6O4/c1-35-13-11-21-26(35)32-16-33-29(21)40-24-10-5-17(14-23(24)30)34-28(38)22-15-36(18-6-8-19(39-2)9-7-18)27-20(25(22)37)4-3-12-31-27/h3-16H,1-2H3,(H,34,38).
What are the key properties of N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).