N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine

C29H35ClN6O — CID 129165989

IUPACN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCC(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H35ClN6O/c1-19(2)10-11-35-12-14-36(15-13-35)29-32-26-9-8-23(27-20(3)34-37-21(27)4)17-25(26)28(33-29)31-18-22-6-5-7-24(30)16-22/h5-9,16-17,19H,10-15,18H2,1-4H3,(H,31,32,33)
InChIKeyLLUOILOXMBUYQT-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.34
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine (PubChem CID 129165989) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine
PubChem CID129165989
Molecular FormulaC29H35ClN6O
Molecular Weight519.09 g/mol
Exact Mass518.26
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCC(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H35ClN6O/c1-19(2)10-11-35-12-14-36(15-13-35)29-32-26-9-8-23(27-20(3)34-37-21(27)4)17-25(26)28(33-29)31-18-22-6-5-7-24(30)16-22/h5-9,16-17,19H,10-15,18H2,1-4H3,(H,31,32,33)
InChIKeyLLUOILOXMBUYQT-UHFFFAOYSA-N
XLogP6.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine (CID 129165989) is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCN(CCC(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine?
The InChIKey is LLUOILOXMBUYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O/c1-19(2)10-11-35-12-14-36(15-13-35)29-32-26-9-8-23(27-20(3)34-37-21(27)4)17-25(26)28(33-29)31-18-22-6-5-7-24(30)16-22/h5-9,16-17,19H,10-15,18H2,1-4H3,(H,31,32,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine has a molecular weight of 519.09 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(3-methylbutyl)piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 129165989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).