4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one

C30H32N4O2 — CID 144500433

IUPAC4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(OCC(=O)CCC4CCCCC4)cc3)cc12
InChIInChI=1S/C30H32N4O2/c1-31-30-27-18-23(12-16-28(27)33-29(34-30)24-8-5-17-32-19-24)22-10-14-26(15-11-22)36-20-25(35)13-9-21-6-3-2-4-7-21/h5,8,10-12,14-19,21H,2-4,6-7,9,13,20H2,1H3,(H,31,33,34)
InChIKeySSSIUAYNAZYDNX-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.71
Rot. Bonds9

About 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one

4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one (PubChem CID 144500433) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one.

Molecular Properties

Compound Name4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one
PubChem CID144500433
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(OCC(=O)CCC4CCCCC4)cc3)cc12
InChIInChI=1S/C30H32N4O2/c1-31-30-27-18-23(12-16-28(27)33-29(34-30)24-8-5-17-32-19-24)22-10-14-26(15-11-22)36-20-25(35)13-9-21-6-3-2-4-7-21/h5,8,10-12,14-19,21H,2-4,6-7,9,13,20H2,1H3,(H,31,33,34)
InChIKeySSSIUAYNAZYDNX-UHFFFAOYSA-N
XLogP6.71
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one?
The IUPAC name of 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one (CID 144500433) is 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one.
What is the SMILES notation for 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one?
The canonical SMILES for 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one is CNc1nc(-c2cccnc2)nc2ccc(-c3ccc(OCC(=O)CCC4CCCCC4)cc3)cc12.
What is the InChIKey of 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one?
The InChIKey is SSSIUAYNAZYDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-31-30-27-18-23(12-16-28(27)33-29(34-30)24-8-5-17-32-19-24)22-10-14-26(15-11-22)36-20-25(35)13-9-21-6-3-2-4-7-21/h5,8,10-12,14-19,21H,2-4,6-7,9,13,20H2,1H3,(H,31,33,34).
What are the key properties of 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one?
4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one has a molecular weight of 480.61 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenoxy]butan-2-one is sourced from PubChem (CID 144500433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).