1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one

C24H25N7O3S — CID 90077783

IUPAC1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESC=C1NC(=O)N(C2CCN(C(=O)[C@H](C)O)CC2)c2c1cnc1ccc(-c3cnc(SC)nc3)nc21
InChIInChI=1S/C24H25N7O3S/c1-13-17-12-25-19-5-4-18(15-10-26-23(35-3)27-11-15)29-20(19)21(17)31(24(34)28-13)16-6-8-30(9-7-16)22(33)14(2)32/h4-5,10-12,14,16,32H,1,6-9H2,2-3H3,(H,28,34)/t14-/m0/s1
InChIKeyGVUOQFNHSIRJMJ-AWEZNQCLSA-N
MW491.58 g/mol
LogP2.68
Rot. Bonds4

About 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one

1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 90077783) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID90077783
Molecular FormulaC24H25N7O3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESC=C1NC(=O)N(C2CCN(C(=O)[C@H](C)O)CC2)c2c1cnc1ccc(-c3cnc(SC)nc3)nc21
InChIInChI=1S/C24H25N7O3S/c1-13-17-12-25-19-5-4-18(15-10-26-23(35-3)27-11-15)29-20(19)21(17)31(24(34)28-13)16-6-8-30(9-7-16)22(33)14(2)32/h4-5,10-12,14,16,32H,1,6-9H2,2-3H3,(H,28,34)/t14-/m0/s1
InChIKeyGVUOQFNHSIRJMJ-AWEZNQCLSA-N
XLogP2.68
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 90077783) is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one is C=C1NC(=O)N(C2CCN(C(=O)[C@H](C)O)CC2)c2c1cnc1ccc(-c3cnc(SC)nc3)nc21.
What is the InChIKey of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is GVUOQFNHSIRJMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-13-17-12-25-19-5-4-18(15-10-26-23(35-3)27-11-15)29-20(19)21(17)31(24(34)28-13)16-6-8-30(9-7-16)22(33)14(2)32/h4-5,10-12,14,16,32H,1,6-9H2,2-3H3,(H,28,34)/t14-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one?
1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 491.58 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-4-methylidene-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 90077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).