[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

C23H29N5O4S — CID 71736793

IUPAC[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C2CC2)n1
InChIInChI=1S/C23H29N5O4S/c1-13(2)21-22-25-17-8-15(11-29)19(33(3,31)32)9-18(17)27(22)6-7-28(21)23-24-10-16(12-30)20(26-23)14-4-5-14/h8-10,13-14,21,29-30H,4-7,11-12H2,1-3H3/t21-/m1/s1
InChIKeyOSNFDPBMTJXLGE-OAQYLSRUSA-N
MW471.58 g/mol
LogP2.31
Rot. Bonds6

About [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 71736793) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID71736793
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C2CC2)n1
InChIInChI=1S/C23H29N5O4S/c1-13(2)21-22-25-17-8-15(11-29)19(33(3,31)32)9-18(17)27(22)6-7-28(21)23-24-10-16(12-30)20(26-23)14-4-5-14/h8-10,13-14,21,29-30H,4-7,11-12H2,1-3H3/t21-/m1/s1
InChIKeyOSNFDPBMTJXLGE-OAQYLSRUSA-N
XLogP2.31
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 71736793) is [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C2CC2)n1.
What is the InChIKey of [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is OSNFDPBMTJXLGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-13(2)21-22-25-17-8-15(11-29)19(33(3,31)32)9-18(17)27(22)6-7-28(21)23-24-10-16(12-30)20(26-23)14-4-5-14/h8-10,13-14,21,29-30H,4-7,11-12H2,1-3H3/t21-/m1/s1.
What are the key properties of [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 471.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 71736793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).