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

C28H29N9O2 — CID 66888014

IUPAC6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
SMILESCn1cc(-c2ccc(Nc3nc(-c4cnc(N)nc4)cc4ccn(CCN5CCOCC5)c(=O)c34)cc2)cn1
InChIInChI=1S/C28H29N9O2/c1-35-18-22(17-32-35)19-2-4-23(5-3-19)33-26-25-20(14-24(34-26)21-15-30-28(29)31-16-21)6-7-37(27(25)38)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,33,34)(H2,29,30,31)
InChIKeyNQNOOBBIBPOMFY-UHFFFAOYSA-N
MW523.60 g/mol
LogP2.91
Rot. Bonds7

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

6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one (PubChem CID 66888014) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
PubChem CID66888014
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
SMILESCn1cc(-c2ccc(Nc3nc(-c4cnc(N)nc4)cc4ccn(CCN5CCOCC5)c(=O)c34)cc2)cn1
InChIInChI=1S/C28H29N9O2/c1-35-18-22(17-32-35)19-2-4-23(5-3-19)33-26-25-20(14-24(34-26)21-15-30-28(29)31-16-21)6-7-37(27(25)38)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,33,34)(H2,29,30,31)
InChIKeyNQNOOBBIBPOMFY-UHFFFAOYSA-N
XLogP2.91
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-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-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one (CID 66888014) is 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one is Cn1cc(-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-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
The InChIKey is NQNOOBBIBPOMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-35-18-22(17-32-35)19-2-4-23(5-3-19)33-26-25-20(14-24(34-26)21-15-30-28(29)31-16-21)6-7-37(27(25)38)9-8-36-10-12-39-13-11-36/h2-7,14-18H,8-13H2,1H3,(H,33,34)(H2,29,30,31).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one?
6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one has a molecular weight of 523.60 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).