2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide

C27H32ClN5O2 — CID 70685346

IUPAC2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H32ClN5O2/c1-18-24-17-21(30-26(34)19(2)35-23-8-5-20(28)6-9-23)7-10-25(24)31-27(29-18)33-15-11-22(12-16-33)32-13-3-4-14-32/h5-10,17,19,22H,3-4,11-16H2,1-2H3,(H,30,34)
InChIKeyPQPMJTCWFPFGAC-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.06
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide

2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide (PubChem CID 70685346) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide
PubChem CID70685346
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H32ClN5O2/c1-18-24-17-21(30-26(34)19(2)35-23-8-5-20(28)6-9-23)7-10-25(24)31-27(29-18)33-15-11-22(12-16-33)32-13-3-4-14-32/h5-10,17,19,22H,3-4,11-16H2,1-2H3,(H,30,34)
InChIKeyPQPMJTCWFPFGAC-UHFFFAOYSA-N
XLogP5.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide (CID 70685346) is 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide?
The InChIKey is PQPMJTCWFPFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-18-24-17-21(30-26(34)19(2)35-23-8-5-20(28)6-9-23)7-10-25(24)31-27(29-18)33-15-11-22(12-16-33)32-13-3-4-14-32/h5-10,17,19,22H,3-4,11-16H2,1-2H3,(H,30,34).
What are the key properties of 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide?
2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide has a molecular weight of 494.04 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]propanamide is sourced from PubChem (CID 70685346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).