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

C28H19ClN6O3 — CID 155679215

IUPAC1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3)ncnc21
InChIInChI=1S/C28H19ClN6O3/c1-34-14-12-22-25(34)31-16-32-28(22)38-20-10-6-18(7-11-20)33-27(37)23-15-35(19-8-4-17(29)5-9-19)26-21(24(23)36)3-2-13-30-26/h2-16H,1H3,(H,33,37)
InChIKeyWQGZVCBLSDKHRU-UHFFFAOYSA-N
MW522.95 g/mol
LogP5.37
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679215) has the molecular formula C28H19ClN6O3 and a molecular weight of 522.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID155679215
Molecular FormulaC28H19ClN6O3
Molecular Weight522.95 g/mol
Exact Mass522.12
IUPAC Name1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3)ncnc21
InChIInChI=1S/C28H19ClN6O3/c1-34-14-12-22-25(34)31-16-32-28(22)38-20-10-6-18(7-11-20)33-27(37)23-15-35(19-8-4-17(29)5-9-19)26-21(24(23)36)3-2-13-30-26/h2-16H,1H3,(H,33,37)
InChIKeyWQGZVCBLSDKHRU-UHFFFAOYSA-N
XLogP5.37
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679215) is 1-(4-chlorophenyl)-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-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ncccc5c4=O)cc3)ncnc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is WQGZVCBLSDKHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O3/c1-34-14-12-22-25(34)31-16-32-28(22)38-20-10-6-18(7-11-20)33-27(37)23-15-35(19-8-4-17(29)5-9-19)26-21(24(23)36)3-2-13-30-26/h2-16H,1H3,(H,33,37).
What are the key properties of 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 522.95 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).