2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

C23H28N4O4 — CID 98137822

IUPAC2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H](C)c1cc(=O)n3[nH]c(C4CCOCC4)cc3n1)CCCC2
InChIInChI=1S/C23H28N4O4/c1-13(24-23(29)22-14(2)31-19-6-4-3-5-16(19)22)17-12-21(28)27-20(25-17)11-18(26-27)15-7-9-30-10-8-15/h11-13,15,26H,3-10H2,1-2H3,(H,24,29)/t13-/m0/s1
InChIKeyDDDVNDYWUOQORF-ZDUSSCGKSA-N
MW424.50 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (PubChem CID 98137822) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
PubChem CID98137822
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H](C)c1cc(=O)n3[nH]c(C4CCOCC4)cc3n1)CCCC2
InChIInChI=1S/C23H28N4O4/c1-13(24-23(29)22-14(2)31-19-6-4-3-5-16(19)22)17-12-21(28)27-20(25-17)11-18(26-27)15-7-9-30-10-8-15/h11-13,15,26H,3-10H2,1-2H3,(H,24,29)/t13-/m0/s1
InChIKeyDDDVNDYWUOQORF-ZDUSSCGKSA-N
XLogP3.19
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (CID 98137822) is 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)N[C@@H](C)c1cc(=O)n3[nH]c(C4CCOCC4)cc3n1)CCCC2.
What is the InChIKey of 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The InChIKey is DDDVNDYWUOQORF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-13(24-23(29)22-14(2)31-19-6-4-3-5-16(19)22)17-12-21(28)27-20(25-17)11-18(26-27)15-7-9-30-10-8-15/h11-13,15,26H,3-10H2,1-2H3,(H,24,29)/t13-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 98137822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).