8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H22ClN5 — CID 156537175

IUPAC8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cccc(N(CC3CC3)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C25H22ClN5/c1-25(11-12-25)10-9-17-3-2-4-20(13-17)30(15-18-5-6-18)23-21-8-7-19(26)14-22(21)31-16-27-29-24(31)28-23/h2-4,7-8,13-14,16,18H,5-6,11-12,15H2,1H3
InChIKeyVRDMIRHDRJRMJK-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.63
Rot. Bonds4

About 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537175) has the molecular formula C25H22ClN5 and a molecular weight of 427.94 g/mol. Its IUPAC name is 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537175
Molecular FormulaC25H22ClN5
Molecular Weight427.94 g/mol
Exact Mass427.16
IUPAC Name8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cccc(N(CC3CC3)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C25H22ClN5/c1-25(11-12-25)10-9-17-3-2-4-20(13-17)30(15-18-5-6-18)23-21-8-7-19(26)14-22(21)31-16-27-29-24(31)28-23/h2-4,7-8,13-14,16,18H,5-6,11-12,15H2,1H3
InChIKeyVRDMIRHDRJRMJK-UHFFFAOYSA-N
XLogP5.63
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537175) is 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC1(C#Cc2cccc(N(CC3CC3)c3nc4nncn4c4cc(Cl)ccc34)c2)CC1.
What is the InChIKey of 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is VRDMIRHDRJRMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5/c1-25(11-12-25)10-9-17-3-2-4-20(13-17)30(15-18-5-6-18)23-21-8-7-19(26)14-22(21)31-16-27-29-24(31)28-23/h2-4,7-8,13-14,16,18H,5-6,11-12,15H2,1H3.
What are the key properties of 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 427.94 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(cyclopropylmethyl)-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).