(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol

C26H25N7O — CID 118423211

IUPAC(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCc1nc(C2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2[C@@H](O)c2ccccc2)n1
InChIInChI=1S/C26H25N7O/c1-15-27-21(18-13-19(18)25-30-20-11-7-8-12-22(20)32(25)3)14-23(28-15)33-26(29-16(2)31-33)24(34)17-9-5-4-6-10-17/h4-12,14,18-19,24,34H,13H2,1-3H3/t18?,19-,24+/m1/s1
InChIKeyKNXBJKYUCFBCHA-BZQUDMEWSA-N
MW451.53 g/mol
LogP3.91
Rot. Bonds5

About (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol

(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 118423211) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID118423211
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCc1nc(C2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2[C@@H](O)c2ccccc2)n1
InChIInChI=1S/C26H25N7O/c1-15-27-21(18-13-19(18)25-30-20-11-7-8-12-22(20)32(25)3)14-23(28-15)33-26(29-16(2)31-33)24(34)17-9-5-4-6-10-17/h4-12,14,18-19,24,34H,13H2,1-3H3/t18?,19-,24+/m1/s1
InChIKeyKNXBJKYUCFBCHA-BZQUDMEWSA-N
XLogP3.91
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol (CID 118423211) is (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol is Cc1nc(C2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2[C@@H](O)c2ccccc2)n1.
What is the InChIKey of (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is KNXBJKYUCFBCHA-BZQUDMEWSA-N. The full InChI is InChI=1S/C26H25N7O/c1-15-27-21(18-13-19(18)25-30-20-11-7-8-12-22(20)32(25)3)14-23(28-15)33-26(29-16(2)31-33)24(34)17-9-5-4-6-10-17/h4-12,14,18-19,24,34H,13H2,1-3H3/t18?,19-,24+/m1/s1.
What are the key properties of (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol?
(S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 451.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 118423211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).