1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C25H23N9O4 — CID 90077588

IUPAC1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)CC1
InChIInChI=1S/C25H23N9O4/c1-14(35)23(37)32-9-5-16(6-10-32)34-21-17(22(36)31-25(34)38)13-26-19-4-3-18(30-20(19)21)15-11-27-24(28-12-15)33-8-2-7-29-33/h2-4,7-8,11-14,16,35H,5-6,9-10H2,1H3,(H,31,36,38)/t14-/m1/s1
InChIKeyCPOQBDIGWJPALI-CQSZACIVSA-N
MW513.52 g/mol
LogP0.82
Rot. Bonds4

About 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077588) has the molecular formula C25H23N9O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077588
Molecular FormulaC25H23N9O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)CC1
InChIInChI=1S/C25H23N9O4/c1-14(35)23(37)32-9-5-16(6-10-32)34-21-17(22(36)31-25(34)38)13-26-19-4-3-18(30-20(19)21)15-11-27-24(28-12-15)33-8-2-7-29-33/h2-4,7-8,11-14,16,35H,5-6,9-10H2,1H3,(H,31,36,38)/t14-/m1/s1
InChIKeyCPOQBDIGWJPALI-CQSZACIVSA-N
XLogP0.82
TPSA164.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077588) is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)CC1.
What is the InChIKey of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is CPOQBDIGWJPALI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23N9O4/c1-14(35)23(37)32-9-5-16(6-10-32)34-21-17(22(36)31-25(34)38)13-26-19-4-3-18(30-20(19)21)15-11-27-24(28-12-15)33-8-2-7-29-33/h2-4,7-8,11-14,16,35H,5-6,9-10H2,1H3,(H,31,36,38)/t14-/m1/s1.
What are the key properties of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 513.52 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).