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

C23H23N7O4S — CID 90077595

IUPAC1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)[C@@H](C)O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O4S/c1-12(31)21(33)29-7-5-14(6-8-29)30-19-15(20(32)28-23(30)34)11-24-17-4-3-16(27-18(17)19)13-9-25-22(35-2)26-10-13/h3-4,9-12,14,31H,5-8H2,1-2H3,(H,28,32,34)/t12-/m1/s1
InChIKeyXSXFJRZCAOPQHP-GFCCVEGCSA-N
MW493.55 g/mol
LogP1.36
Rot. Bonds4

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

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077595) has the molecular formula C23H23N7O4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077595
Molecular FormulaC23H23N7O4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)[C@@H](C)O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O4S/c1-12(31)21(33)29-7-5-14(6-8-29)30-19-15(20(32)28-23(30)34)11-24-17-4-3-16(27-18(17)19)13-9-25-22(35-2)26-10-13/h3-4,9-12,14,31H,5-8H2,1-2H3,(H,28,32,34)/t12-/m1/s1
InChIKeyXSXFJRZCAOPQHP-GFCCVEGCSA-N
XLogP1.36
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077595) is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)[C@@H](C)O)CC5)c4c3n2)cn1.
What is the InChIKey of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is XSXFJRZCAOPQHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23N7O4S/c1-12(31)21(33)29-7-5-14(6-8-29)30-19-15(20(32)28-23(30)34)11-24-17-4-3-16(27-18(17)19)13-9-25-22(35-2)26-10-13/h3-4,9-12,14,31H,5-8H2,1-2H3,(H,28,32,34)/t12-/m1/s1.
What are the key properties of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 493.55 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).