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

C33H39ClF3N5 — CID 58970440

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCN(CCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H39ClF3N5/c1-3-5-9-20-42(21-10-6-4-2)23-30-40-29-22-25(31-27(33(35,36)37)13-11-18-38-31)15-16-26(29)32(41-30)39-19-17-24-12-7-8-14-28(24)34/h7-8,11-16,18,22H,3-6,9-10,17,19-21,23H2,1-2H3,(H,39,40,41)
InChIKeyQHHMTODAYFKSIO-UHFFFAOYSA-N
MW598.16 g/mol
LogP9.20
Rot. Bonds15

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

N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970440) has the molecular formula C33H39ClF3N5 and a molecular weight of 598.16 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970440
Molecular FormulaC33H39ClF3N5
Molecular Weight598.16 g/mol
Exact Mass597.28
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCN(CCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H39ClF3N5/c1-3-5-9-20-42(21-10-6-4-2)23-30-40-29-22-25(31-27(33(35,36)37)13-11-18-38-31)15-16-26(29)32(41-30)39-19-17-24-12-7-8-14-28(24)34/h7-8,11-16,18,22H,3-6,9-10,17,19-21,23H2,1-2H3,(H,39,40,41)
InChIKeyQHHMTODAYFKSIO-UHFFFAOYSA-N
XLogP9.20
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.16
LogP ≤ 59.20
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-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970440) is N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCCCN(CCCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is QHHMTODAYFKSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF3N5/c1-3-5-9-20-42(21-10-6-4-2)23-30-40-29-22-25(31-27(33(35,36)37)13-11-18-38-31)15-16-26(29)32(41-30)39-19-17-24-12-7-8-14-28(24)34/h7-8,11-16,18,22H,3-6,9-10,17,19-21,23H2,1-2H3,(H,39,40,41).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 598.16 g/mol, XLogP of 9.20, 15 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-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).