8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C49H39Cl2FN12O — CID 156556879

IUPAC8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CCC(Oc2ccc(-c3cc(-c4nnc5nc(N(C)c6cccc(-c7ccc(F)nc7)c6)c6ccc(Cl)cc6n45)cc(N(C)c4nc5nncn5c5cc(Cl)ccc45)c3)cc2)CC1
InChIInChI=1S/C49H39Cl2FN12O/c1-60-19-17-39(18-20-60)65-38-12-7-29(8-13-38)32-21-33(24-37(23-32)62(3)46-40-14-10-34(50)25-42(40)63-28-54-58-48(63)55-46)45-57-59-49-56-47(41-15-11-35(51)26-43(41)64(45)49)61(2)36-6-4-5-30(22-36)31-9-16-44(52)53-27-31/h4-16,21-28,39H,17-20H2,1-3H3
InChIKeyCTALSHKOZUVUKY-UHFFFAOYSA-N
MW901.84 g/mol
LogP10.72
Rot. Bonds9

About 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556879) has the molecular formula C49H39Cl2FN12O and a molecular weight of 901.84 g/mol. Its IUPAC name is 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556879
Molecular FormulaC49H39Cl2FN12O
Molecular Weight901.84 g/mol
Exact Mass900.27
IUPAC Name8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CCC(Oc2ccc(-c3cc(-c4nnc5nc(N(C)c6cccc(-c7ccc(F)nc7)c6)c6ccc(Cl)cc6n45)cc(N(C)c4nc5nncn5c5cc(Cl)ccc45)c3)cc2)CC1
InChIInChI=1S/C49H39Cl2FN12O/c1-60-19-17-39(18-20-60)65-38-12-7-29(8-13-38)32-21-33(24-37(23-32)62(3)46-40-14-10-34(50)25-42(40)63-28-54-58-48(63)55-46)45-57-59-49-56-47(41-15-11-35(51)26-43(41)64(45)49)61(2)36-6-4-5-30(22-36)31-9-16-44(52)53-27-31/h4-16,21-28,39H,17-20H2,1-3H3
InChIKeyCTALSHKOZUVUKY-UHFFFAOYSA-N
XLogP10.72
TPSA118.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.84
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556879) is 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CCC(Oc2ccc(-c3cc(-c4nnc5nc(N(C)c6cccc(-c7ccc(F)nc7)c6)c6ccc(Cl)cc6n45)cc(N(C)c4nc5nncn5c5cc(Cl)ccc45)c3)cc2)CC1.
What is the InChIKey of 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is CTALSHKOZUVUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39Cl2FN12O/c1-60-19-17-39(18-20-60)65-38-12-7-29(8-13-38)32-21-33(24-37(23-32)62(3)46-40-14-10-34(50)25-42(40)63-28-54-58-48(63)55-46)45-57-59-49-56-47(41-15-11-35(51)26-43(41)64(45)49)61(2)36-6-4-5-30(22-36)31-9-16-44(52)53-27-31/h4-16,21-28,39H,17-20H2,1-3H3.
What are the key properties of 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 901.84 g/mol, XLogP of 10.72, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-N-[3-(6-fluoro-3-pyridinyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).