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

C29H22N6O4 — CID 164614002

IUPAC1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)cc3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C29H22N6O4/c1-34-15-13-23-26(34)31-17-32-29(23)39-21-9-5-18(6-10-21)33-28(37)24-16-35(19-7-11-20(38-2)12-8-19)27-22(25(24)36)4-3-14-30-27/h3-17H,1-2H3,(H,33,37)
InChIKeyMTFYDTYQTJPXPL-UHFFFAOYSA-N
MW518.53 g/mol
LogP4.72
Rot. Bonds6

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

1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164614002) has the molecular formula C29H22N6O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164614002
Molecular FormulaC29H22N6O4
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Name1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)cc3)c(=O)c3cccnc32)cc1
InChIInChI=1S/C29H22N6O4/c1-34-15-13-23-26(34)31-17-32-29(23)39-21-9-5-18(6-10-21)33-28(37)24-16-35(19-7-11-20(38-2)12-8-19)27-22(25(24)36)4-3-14-30-27/h3-17H,1-2H3,(H,33,37)
InChIKeyMTFYDTYQTJPXPL-UHFFFAOYSA-N
XLogP4.72
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164614002) is 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is COc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ncnc5c4ccn5C)cc3)c(=O)c3cccnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is MTFYDTYQTJPXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4/c1-34-15-13-23-26(34)31-17-32-29(23)39-21-9-5-18(6-10-21)33-28(37)24-16-35(19-7-11-20(38-2)12-8-19)27-22(25(24)36)4-3-14-30-27/h3-17H,1-2H3,(H,33,37).
What are the key properties of 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164614002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).