5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine

C21H22N6O — CID 166620296

IUPAC5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2ncc(-c3nccn3[C@@H]3COC[C@H]3Cc3ccncc3)c2n1
InChIInChI=1S/C21H22N6O/c1-14-9-15(2)27-21(25-14)18(11-24-27)20-23-7-8-26(20)19-13-28-12-17(19)10-16-3-5-22-6-4-16/h3-9,11,17,19H,10,12-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyWMMRBRPGWRDQHX-IEBWSBKVSA-N
MW374.45 g/mol
LogP3.03
Rot. Bonds4

About 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine

5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 166620296) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID166620296
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2ncc(-c3nccn3[C@@H]3COC[C@H]3Cc3ccncc3)c2n1
InChIInChI=1S/C21H22N6O/c1-14-9-15(2)27-21(25-14)18(11-24-27)20-23-7-8-26(20)19-13-28-12-17(19)10-16-3-5-22-6-4-16/h3-9,11,17,19H,10,12-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyWMMRBRPGWRDQHX-IEBWSBKVSA-N
XLogP3.03
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine (CID 166620296) is 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1cc(C)n2ncc(-c3nccn3[C@@H]3COC[C@H]3Cc3ccncc3)c2n1.
What is the InChIKey of 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is WMMRBRPGWRDQHX-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-9-15(2)27-21(25-14)18(11-24-27)20-23-7-8-26(20)19-13-28-12-17(19)10-16-3-5-22-6-4-16/h3-9,11,17,19H,10,12-13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 374.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-[1-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166620296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).