6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one

C28H29N9O2 — CID 58093761

IUPAC6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCNc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4cnn(CCN5CCOCC5)c4)cc3)n2)cn1
InChIInChI=1S/C28H29N9O2/c1-29-28-31-15-21(16-32-28)24-14-20-6-7-30-27(38)25(20)26(35-24)34-23-4-2-19(3-5-23)22-17-33-37(18-22)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,30,38)(H,34,35)(H,29,31,32)
InChIKeyUEMRIODIONAZNR-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.36
Rot. Bonds8

About 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one

6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58093761) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58093761
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCNc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4cnn(CCN5CCOCC5)c4)cc3)n2)cn1
InChIInChI=1S/C28H29N9O2/c1-29-28-31-15-21(16-32-28)24-14-20-6-7-30-27(38)25(20)26(35-24)34-23-4-2-19(3-5-23)22-17-33-37(18-22)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,30,38)(H,34,35)(H,29,31,32)
InChIKeyUEMRIODIONAZNR-UHFFFAOYSA-N
XLogP3.36
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one (CID 58093761) is 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one is CNc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(-c4cnn(CCN5CCOCC5)c4)cc3)n2)cn1.
What is the InChIKey of 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is UEMRIODIONAZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-29-28-31-15-21(16-32-28)24-14-20-6-7-30-27(38)25(20)26(35-24)34-23-4-2-19(3-5-23)22-17-33-37(18-22)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,30,38)(H,34,35)(H,29,31,32).
What are the key properties of 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one?
6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 523.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).