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

C30H33N9O3 — CID 66888191

IUPAC6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
SMILESCOCCn1cc(-c2ccc(Nc3nc(-c4cnc(N)nc4)cc4ccn(CCN5CCOCC5)c(=O)c34)cc2)cn1
InChIInChI=1S/C30H33N9O3/c1-41-13-12-39-20-24(19-34-39)21-2-4-25(5-3-21)35-28-27-22(16-26(36-28)23-17-32-30(31)33-18-23)6-7-38(29(27)40)9-8-37-10-14-42-15-11-37/h2-7,16-20H,8-15H2,1H3,(H,35,36)(H2,31,32,33)
InChIKeyWDQBXFFOAKZKEZ-UHFFFAOYSA-N
MW567.65 g/mol
LogP3.02
Rot. Bonds10

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

6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one (PubChem CID 66888191) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
PubChem CID66888191
Molecular FormulaC30H33N9O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
SMILESCOCCn1cc(-c2ccc(Nc3nc(-c4cnc(N)nc4)cc4ccn(CCN5CCOCC5)c(=O)c34)cc2)cn1
InChIInChI=1S/C30H33N9O3/c1-41-13-12-39-20-24(19-34-39)21-2-4-25(5-3-21)35-28-27-22(16-26(36-28)23-17-32-30(31)33-18-23)6-7-38(29(27)40)9-8-37-10-14-42-15-11-37/h2-7,16-20H,8-15H2,1H3,(H,35,36)(H2,31,32,33)
InChIKeyWDQBXFFOAKZKEZ-UHFFFAOYSA-N
XLogP3.02
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one (CID 66888191) is 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one is COCCn1cc(-c2ccc(Nc3nc(-c4cnc(N)nc4)cc4ccn(CCN5CCOCC5)c(=O)c34)cc2)cn1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
The InChIKey is WDQBXFFOAKZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-41-13-12-39-20-24(19-34-39)21-2-4-25(5-3-21)35-28-27-22(16-26(36-28)23-17-32-30(31)33-18-23)6-7-38(29(27)40)9-8-37-10-14-42-15-11-37/h2-7,16-20H,8-15H2,1H3,(H,35,36)(H2,31,32,33).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one has a molecular weight of 567.65 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).