3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile

C35H31N7 — CID 138708731

IUPAC3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)c1nc(-c2ccc(-c3cnc4c(-c5cccc(C#N)c5)nc(C(C)(C)C)nc4c3)nc2)c2ccccc2n1
InChIInChI=1S/C35H31N7/c1-34(2,3)32-39-27-13-8-7-12-25(27)29(41-32)23-14-15-26(37-19-23)24-17-28-31(38-20-24)30(42-33(40-28)35(4,5)6)22-11-9-10-21(16-22)18-36/h7-17,19-20H,1-6H3
InChIKeyBREFOVSMEYOYDD-UHFFFAOYSA-N
MW549.68 g/mol
LogP7.83
Rot. Bonds3

About 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile

3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 138708731) has the molecular formula C35H31N7 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID138708731
Molecular FormulaC35H31N7
Molecular Weight549.68 g/mol
Exact Mass549.26
IUPAC Name3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)c1nc(-c2ccc(-c3cnc4c(-c5cccc(C#N)c5)nc(C(C)(C)C)nc4c3)nc2)c2ccccc2n1
InChIInChI=1S/C35H31N7/c1-34(2,3)32-39-27-13-8-7-12-25(27)29(41-32)23-14-15-26(37-19-23)24-17-28-31(38-20-24)30(42-33(40-28)35(4,5)6)22-11-9-10-21(16-22)18-36/h7-17,19-20H,1-6H3
InChIKeyBREFOVSMEYOYDD-UHFFFAOYSA-N
XLogP7.83
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile (CID 138708731) is 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile is CC(C)(C)c1nc(-c2ccc(-c3cnc4c(-c5cccc(C#N)c5)nc(C(C)(C)C)nc4c3)nc2)c2ccccc2n1.
What is the InChIKey of 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is BREFOVSMEYOYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7/c1-34(2,3)32-39-27-13-8-7-12-25(27)29(41-32)23-14-15-26(37-19-23)24-17-28-31(38-20-24)30(42-33(40-28)35(4,5)6)22-11-9-10-21(16-22)18-36/h7-17,19-20H,1-6H3.
What are the key properties of 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile?
3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 549.68 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138708731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).