N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C35H43ClF3N5 — CID 58970405

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(CCCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C35H43ClF3N5/c1-3-5-7-11-22-44(23-12-8-6-4-2)25-32-42-31-24-27(33-29(35(37,38)39)15-13-20-40-33)17-18-28(31)34(43-32)41-21-19-26-14-9-10-16-30(26)36/h9-10,13-18,20,24H,3-8,11-12,19,21-23,25H2,1-2H3,(H,41,42,43)
InChIKeyMHDWEWNHZRGNDU-UHFFFAOYSA-N
MW626.21 g/mol
LogP9.98
Rot. Bonds17

About N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970405) has the molecular formula C35H43ClF3N5 and a molecular weight of 626.21 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970405
Molecular FormulaC35H43ClF3N5
Molecular Weight626.21 g/mol
Exact Mass625.32
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(CCCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C35H43ClF3N5/c1-3-5-7-11-22-44(23-12-8-6-4-2)25-32-42-31-24-27(33-29(35(37,38)39)15-13-20-40-33)17-18-28(31)34(43-32)41-21-19-26-14-9-10-16-30(26)36/h9-10,13-18,20,24H,3-8,11-12,19,21-23,25H2,1-2H3,(H,41,42,43)
InChIKeyMHDWEWNHZRGNDU-UHFFFAOYSA-N
XLogP9.98
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.21
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970405) is N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCCCCN(CCCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MHDWEWNHZRGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClF3N5/c1-3-5-7-11-22-44(23-12-8-6-4-2)25-32-42-31-24-27(33-29(35(37,38)39)15-13-20-40-33)17-18-28(31)34(43-32)41-21-19-26-14-9-10-16-30(26)36/h9-10,13-18,20,24H,3-8,11-12,19,21-23,25H2,1-2H3,(H,41,42,43).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 626.21 g/mol, XLogP of 9.98, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[(dihexylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).