4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine

C27H31N9 — CID 164626189

IUPAC4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NCCN(C)C)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C27H31N9/c1-17(2)25-21-14-18(6-9-23(21)34-36(25)5)22-10-11-29-27(33-22)32-19-7-8-20-24(15-19)30-16-31-26(20)28-12-13-35(3)4/h6-11,14-17H,12-13H2,1-5H3,(H,28,30,31)(H,29,32,33)
InChIKeyDJJBKVQCCJJIJG-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.81
Rot. Bonds8

About 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine

4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine (PubChem CID 164626189) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
PubChem CID164626189
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine
SMILESCC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NCCN(C)C)ncnc5c4)n3)ccc2nn1C
InChIInChI=1S/C27H31N9/c1-17(2)25-21-14-18(6-9-23(21)34-36(25)5)22-10-11-29-27(33-22)32-19-7-8-20-24(15-19)30-16-31-26(20)28-12-13-35(3)4/h6-11,14-17H,12-13H2,1-5H3,(H,28,30,31)(H,29,32,33)
InChIKeyDJJBKVQCCJJIJG-UHFFFAOYSA-N
XLogP4.81
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine (CID 164626189) is 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine is CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NCCN(C)C)ncnc5c4)n3)ccc2nn1C.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
The InChIKey is DJJBKVQCCJJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-17(2)25-21-14-18(6-9-23(21)34-36(25)5)22-10-11-29-27(33-22)32-19-7-8-20-24(15-19)30-16-31-26(20)28-12-13-35(3)4/h6-11,14-17H,12-13H2,1-5H3,(H,28,30,31)(H,29,32,33).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine?
4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine has a molecular weight of 481.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-7-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazoline-4,7-diamine is sourced from PubChem (CID 164626189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).