3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine

C35H48N6O — CID 90990541

IUPAC3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
SMILESCc1[nH]ncc1CN(CCCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C35H48N6O/c1-26-29(23-37-39-26)24-40(30-14-7-3-8-15-30)21-11-18-34(27-12-5-2-6-13-27)41-25-28-22-32(19-20-33(28)38-35(41)36)42-31-16-9-4-10-17-31/h4,9-10,16-17,19-20,22-23,27,30,34H,2-3,5-8,11-15,18,21,24-25H2,1H3,(H2,36,38)(H,37,39)
InChIKeyMFNAIECELMYSDB-UHFFFAOYSA-N
MW568.81 g/mol
LogP7.84
Rot. Bonds11

About 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine

3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (PubChem CID 90990541) has the molecular formula C35H48N6O and a molecular weight of 568.81 g/mol. Its IUPAC name is 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.

Molecular Properties

Compound Name3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
PubChem CID90990541
Molecular FormulaC35H48N6O
Molecular Weight568.81 g/mol
Exact Mass568.39
IUPAC Name3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
SMILESCc1[nH]ncc1CN(CCCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C35H48N6O/c1-26-29(23-37-39-26)24-40(30-14-7-3-8-15-30)21-11-18-34(27-12-5-2-6-13-27)41-25-28-22-32(19-20-33(28)38-35(41)36)42-31-16-9-4-10-17-31/h4,9-10,16-17,19-20,22-23,27,30,34H,2-3,5-8,11-15,18,21,24-25H2,1H3,(H2,36,38)(H,37,39)
InChIKeyMFNAIECELMYSDB-UHFFFAOYSA-N
XLogP7.84
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The IUPAC name of 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (CID 90990541) is 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.
What is the SMILES notation for 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The canonical SMILES for 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is Cc1[nH]ncc1CN(CCCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1.
What is the InChIKey of 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The InChIKey is MFNAIECELMYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O/c1-26-29(23-37-39-26)24-40(30-14-7-3-8-15-30)21-11-18-34(27-12-5-2-6-13-27)41-25-28-22-32(19-20-33(28)38-35(41)36)42-31-16-9-4-10-17-31/h4,9-10,16-17,19-20,22-23,27,30,34H,2-3,5-8,11-15,18,21,24-25H2,1H3,(H2,36,38)(H,37,39).
What are the key properties of 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine has a molecular weight of 568.81 g/mol, XLogP of 7.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-4-[cyclohexyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is sourced from PubChem (CID 90990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).