(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C28H35N7O2Si — CID 67034664

IUPAC(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESC[Si](C)(C)CCOCn1ccnc1-c1ccc(-c2cnn3ccc(N4C(=O)N[C@H]5CCCC[C@@H]54)nc23)cc1
InChIInChI=1S/C28H35N7O2Si/c1-38(2,3)17-16-37-19-33-15-13-29-26(33)21-10-8-20(9-11-21)22-18-30-34-14-12-25(32-27(22)34)35-24-7-5-4-6-23(24)31-28(35)36/h8-15,18,23-24H,4-7,16-17,19H2,1-3H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyQZHPBJFNQYVRSX-ZEQRLZLVSA-N
MW529.72 g/mol
LogP5.41
Rot. Bonds8

About (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 67034664) has the molecular formula C28H35N7O2Si and a molecular weight of 529.72 g/mol. Its IUPAC name is (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID67034664
Molecular FormulaC28H35N7O2Si
Molecular Weight529.72 g/mol
Exact Mass529.26
IUPAC Name(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESC[Si](C)(C)CCOCn1ccnc1-c1ccc(-c2cnn3ccc(N4C(=O)N[C@H]5CCCC[C@@H]54)nc23)cc1
InChIInChI=1S/C28H35N7O2Si/c1-38(2,3)17-16-37-19-33-15-13-29-26(33)21-10-8-20(9-11-21)22-18-30-34-14-12-25(32-27(22)34)35-24-7-5-4-6-23(24)31-28(35)36/h8-15,18,23-24H,4-7,16-17,19H2,1-3H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyQZHPBJFNQYVRSX-ZEQRLZLVSA-N
XLogP5.41
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 67034664) is (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is C[Si](C)(C)CCOCn1ccnc1-c1ccc(-c2cnn3ccc(N4C(=O)N[C@H]5CCCC[C@@H]54)nc23)cc1.
What is the InChIKey of (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is QZHPBJFNQYVRSX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35N7O2Si/c1-38(2,3)17-16-37-19-33-15-13-29-26(33)21-10-8-20(9-11-21)22-18-30-34-14-12-25(32-27(22)34)35-24-7-5-4-6-23(24)31-28(35)36/h8-15,18,23-24H,4-7,16-17,19H2,1-3H3,(H,31,36)/t23-,24-/m0/s1.
What are the key properties of (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 529.72 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-[3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 67034664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).