4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine

C28H29N9 — CID 164615854

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CC7CC6CN7)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C28H29N9/c1-16(2)26-22-10-17(4-7-24(22)35-36(26)3)23-8-9-29-28(34-23)33-18-5-6-21-25(12-18)31-15-32-27(21)37-14-19-11-20(37)13-30-19/h4-10,12,15-16,19-20,30H,11,13-14H2,1-3H3,(H,29,33,34)
InChIKeyCAXZGOWIWTWCCF-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.39
Rot. Bonds5

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine (PubChem CID 164615854) has the molecular formula C28H29N9 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
PubChem CID164615854
Molecular FormulaC28H29N9
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CC7CC6CN7)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C28H29N9/c1-16(2)26-22-10-17(4-7-24(22)35-36(26)3)23-8-9-29-28(34-23)33-18-5-6-21-25(12-18)31-15-32-27(21)37-14-19-11-20(37)13-30-19/h4-10,12,15-16,19-20,30H,11,13-14H2,1-3H3,(H,29,33,34)
InChIKeyCAXZGOWIWTWCCF-UHFFFAOYSA-N
XLogP4.39
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine (CID 164615854) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine is CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CC7CC6CN7)ncnc5c4)n3)ccc2nn1C.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The InChIKey is CAXZGOWIWTWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9/c1-16(2)26-22-10-17(4-7-24(22)35-36(26)3)23-8-9-29-28(34-23)33-18-5-6-21-25(12-18)31-15-32-27(21)37-14-19-11-20(37)13-30-19/h4-10,12,15-16,19-20,30H,11,13-14H2,1-3H3,(H,29,33,34).
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine has a molecular weight of 491.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine is sourced from PubChem (CID 164615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).