N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H24N4O2 — CID 97280953

IUPACN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Nc1ccc3c(c1)C[C@H](C)O3)C2
InChIInChI=1S/C20H24N4O2/c1-12(2)6-19-21-9-15-10-24(11-17(15)23-19)20(25)22-16-4-5-18-14(8-16)7-13(3)26-18/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyLFJZEDKIVWNELB-ZDUSSCGKSA-N
MW352.44 g/mol
LogP3.55
Rot. Bonds3

About N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 97280953) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID97280953
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Nc1ccc3c(c1)C[C@H](C)O3)C2
InChIInChI=1S/C20H24N4O2/c1-12(2)6-19-21-9-15-10-24(11-17(15)23-19)20(25)22-16-4-5-18-14(8-16)7-13(3)26-18/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyLFJZEDKIVWNELB-ZDUSSCGKSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 97280953) is N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(C)Cc1ncc2c(n1)CN(C(=O)Nc1ccc3c(c1)C[C@H](C)O3)C2.
What is the InChIKey of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is LFJZEDKIVWNELB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12(2)6-19-21-9-15-10-24(11-17(15)23-19)20(25)22-16-4-5-18-14(8-16)7-13(3)26-18/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 97280953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).