7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C24H31N7O3S — CID 154653567

IUPAC7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCN4C(=O)OCC4C3)cn2)nc1
InChIInChI=1S/C24H31N7O3S/c1-15(9-27-23-28-11-18(35-2)12-29-23)8-25-21-4-3-16(10-26-21)19-7-20(19)22(32)30-5-6-31-17(13-30)14-34-24(31)33/h3-4,10-12,15,17,19-20H,5-9,13-14H2,1-2H3,(H,25,26)(H,27,28,29)/t15-,17?,19-,20+/m1/s1
InChIKeyYEQCTSFJEXVGFR-XIHRNRATSA-N
MW497.63 g/mol
LogP2.52
Rot. Bonds9

About 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 154653567) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID154653567
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCN4C(=O)OCC4C3)cn2)nc1
InChIInChI=1S/C24H31N7O3S/c1-15(9-27-23-28-11-18(35-2)12-29-23)8-25-21-4-3-16(10-26-21)19-7-20(19)22(32)30-5-6-31-17(13-30)14-34-24(31)33/h3-4,10-12,15,17,19-20H,5-9,13-14H2,1-2H3,(H,25,26)(H,27,28,29)/t15-,17?,19-,20+/m1/s1
InChIKeyYEQCTSFJEXVGFR-XIHRNRATSA-N
XLogP2.52
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 154653567) is 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCN4C(=O)OCC4C3)cn2)nc1.
What is the InChIKey of 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is YEQCTSFJEXVGFR-XIHRNRATSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-15(9-27-23-28-11-18(35-2)12-29-23)8-25-21-4-3-16(10-26-21)19-7-20(19)22(32)30-5-6-31-17(13-30)14-34-24(31)33/h3-4,10-12,15,17,19-20H,5-9,13-14H2,1-2H3,(H,25,26)(H,27,28,29)/t15-,17?,19-,20+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 497.63 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropanecarbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 154653567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).