7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine

C29H41N5 — CID 139442622

IUPAC7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine
SMILESCC(C)(C)c1cc2c(C(C)(C)CCC(C)(C)c3ccn4cnc(C(C)(C)C)c4c3)ncn2cn1
InChIInChI=1S/C29H41N5/c1-26(2,3)23-16-22-25(32-19-34(22)17-30-23)29(9,10)13-12-28(7,8)20-11-14-33-18-31-24(21(33)15-20)27(4,5)6/h11,14-19H,12-13H2,1-10H3
InChIKeyNYJYGPNNAJHATM-UHFFFAOYSA-N
MW459.68 g/mol
LogP7.01
Rot. Bonds5

About 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine

7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine (PubChem CID 139442622) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine
PubChem CID139442622
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC Name7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine
SMILESCC(C)(C)c1cc2c(C(C)(C)CCC(C)(C)c3ccn4cnc(C(C)(C)C)c4c3)ncn2cn1
InChIInChI=1S/C29H41N5/c1-26(2,3)23-16-22-25(32-19-34(22)17-30-23)29(9,10)13-12-28(7,8)20-11-14-33-18-31-24(21(33)15-20)27(4,5)6/h11,14-19H,12-13H2,1-10H3
InChIKeyNYJYGPNNAJHATM-UHFFFAOYSA-N
XLogP7.01
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine?
The IUPAC name of 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine (CID 139442622) is 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine.
What is the SMILES notation for 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine?
The canonical SMILES for 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine is CC(C)(C)c1cc2c(C(C)(C)CCC(C)(C)c3ccn4cnc(C(C)(C)C)c4c3)ncn2cn1.
What is the InChIKey of 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine?
The InChIKey is NYJYGPNNAJHATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-26(2,3)23-16-22-25(32-19-34(22)17-30-23)29(9,10)13-12-28(7,8)20-11-14-33-18-31-24(21(33)15-20)27(4,5)6/h11,14-19H,12-13H2,1-10H3.
What are the key properties of 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine?
7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine has a molecular weight of 459.68 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[5-(1-tert-butylimidazo[1,5-a]pyridin-7-yl)-2,5-dimethylhexan-2-yl]imidazo[1,5-c]pyrimidine is sourced from PubChem (CID 139442622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).