8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one

C30H29N7O — CID 58094038

IUPAC8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one
SMILESCc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4ccc(N5CCNCC5)nc4)c(C)c3)n2)n1
InChIInChI=1S/C30H29N7O/c1-19-16-23(7-8-24(19)22-6-9-27(33-18-22)37-14-12-31-13-15-37)35-29-28-21(10-11-32-30(28)38)17-26(36-29)25-5-3-4-20(2)34-25/h3-11,16-18,31H,12-15H2,1-2H3,(H,32,38)(H,35,36)
InChIKeyNNRGMMKJIDODGR-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.82
Rot. Bonds5

About 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one

8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one (PubChem CID 58094038) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one
PubChem CID58094038
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one
SMILESCc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4ccc(N5CCNCC5)nc4)c(C)c3)n2)n1
InChIInChI=1S/C30H29N7O/c1-19-16-23(7-8-24(19)22-6-9-27(33-18-22)37-14-12-31-13-15-37)35-29-28-21(10-11-32-30(28)38)17-26(36-29)25-5-3-4-20(2)34-25/h3-11,16-18,31H,12-15H2,1-2H3,(H,32,38)(H,35,36)
InChIKeyNNRGMMKJIDODGR-UHFFFAOYSA-N
XLogP4.82
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one (CID 58094038) is 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one is Cc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4ccc(N5CCNCC5)nc4)c(C)c3)n2)n1.
What is the InChIKey of 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one?
The InChIKey is NNRGMMKJIDODGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c1-19-16-23(7-8-24(19)22-6-9-27(33-18-22)37-14-12-31-13-15-37)35-29-28-21(10-11-32-30(28)38)17-26(36-29)25-5-3-4-20(2)34-25/h3-11,16-18,31H,12-15H2,1-2H3,(H,32,38)(H,35,36).
What are the key properties of 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one?
8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one has a molecular weight of 503.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methyl-4-(6-piperazin-1-yl-3-pyridinyl)anilino]-6-(6-methyl-2-pyridinyl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).