4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C21H19N7O3 — CID 58182572

IUPAC4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc2c(n1)CC(c1cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on1)=N2
InChIInChI=1S/C21H19N7O3/c1-10(5-17(29)20-12-3-4-19(30)27-21(12)24-9-23-20)18-7-15(28-31-18)13-6-14-16(26-13)8-22-11(2)25-14/h7-10H,3-6H2,1-2H3,(H,23,24,27,30)/t10-/m0/s1
InChIKeyMPOVMMLCZDGBBN-JTQLQIEISA-N
MW417.43 g/mol
LogP2.50
Rot. Bonds5

About 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182572) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182572
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc2c(n1)CC(c1cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on1)=N2
InChIInChI=1S/C21H19N7O3/c1-10(5-17(29)20-12-3-4-19(30)27-21(12)24-9-23-20)18-7-15(28-31-18)13-6-14-16(26-13)8-22-11(2)25-14/h7-10H,3-6H2,1-2H3,(H,23,24,27,30)/t10-/m0/s1
InChIKeyMPOVMMLCZDGBBN-JTQLQIEISA-N
XLogP2.50
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182572) is 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is Cc1ncc2c(n1)CC(c1cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on1)=N2.
What is the InChIKey of 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MPOVMMLCZDGBBN-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19N7O3/c1-10(5-17(29)20-12-3-4-19(30)27-21(12)24-9-23-20)18-7-15(28-31-18)13-6-14-16(26-13)8-22-11(2)25-14/h7-10H,3-6H2,1-2H3,(H,23,24,27,30)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 417.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-(2-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).