1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C24H27N7O3S — CID 71573281

IUPAC1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCSc1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@@H](C)O)CC2)C(=O)N(C)C4)cn1
InChIInChI=1S/C24H27N7O3S/c1-14(32)22(33)30-8-6-17(7-9-30)31-21-16(13-29(2)24(31)34)12-25-19-5-4-18(28-20(19)21)15-10-26-23(35-3)27-11-15/h4-5,10-12,14,17,32H,6-9,13H2,1-3H3/t14-/m1/s1
InChIKeyHREGAZMLBRQWFB-CQSZACIVSA-N
MW493.59 g/mol
LogP2.55
Rot. Bonds4

About 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 71573281) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID71573281
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCSc1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@@H](C)O)CC2)C(=O)N(C)C4)cn1
InChIInChI=1S/C24H27N7O3S/c1-14(32)22(33)30-8-6-17(7-9-30)31-21-16(13-29(2)24(31)34)12-25-19-5-4-18(28-20(19)21)15-10-26-23(35-3)27-11-15/h4-5,10-12,14,17,32H,6-9,13H2,1-3H3/t14-/m1/s1
InChIKeyHREGAZMLBRQWFB-CQSZACIVSA-N
XLogP2.55
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 71573281) is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CSc1ncc(-c2ccc3ncc4c(c3n2)N(C2CCN(C(=O)[C@@H](C)O)CC2)C(=O)N(C)C4)cn1.
What is the InChIKey of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is HREGAZMLBRQWFB-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-14(32)22(33)30-8-6-17(7-9-30)31-21-16(13-29(2)24(31)34)12-25-19-5-4-18(28-20(19)21)15-10-26-23(35-3)27-11-15/h4-5,10-12,14,17,32H,6-9,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 493.59 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-9-(2-methylsulfanylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 71573281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).