4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C31H40F2N6O4 — CID 10963044

IUPAC4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC(F)(F)C1
InChIInChI=1S/C31H40F2N6O4/c1-22(2)43-24-8-6-23(7-9-24)36-30(40)39-15-13-38(14-16-39)29-25-18-27(41-3)28(19-26(25)34-21-35-29)42-17-5-12-37-11-4-10-31(32,33)20-37/h6-9,18-19,21-22H,4-5,10-17,20H2,1-3H3,(H,36,40)
InChIKeyIFWXSBLDRFMUHB-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.28
Rot. Bonds10

About 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10963044) has the molecular formula C31H40F2N6O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10963044
Molecular FormulaC31H40F2N6O4
Molecular Weight598.70 g/mol
Exact Mass598.31
IUPAC Name4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC(F)(F)C1
InChIInChI=1S/C31H40F2N6O4/c1-22(2)43-24-8-6-23(7-9-24)36-30(40)39-15-13-38(14-16-39)29-25-18-27(41-3)28(19-26(25)34-21-35-29)42-17-5-12-37-11-4-10-31(32,33)20-37/h6-9,18-19,21-22H,4-5,10-17,20H2,1-3H3,(H,36,40)
InChIKeyIFWXSBLDRFMUHB-UHFFFAOYSA-N
XLogP5.28
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10963044) is 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC(F)(F)C1.
What is the InChIKey of 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is IFWXSBLDRFMUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O4/c1-22(2)43-24-8-6-23(7-9-24)36-30(40)39-15-13-38(14-16-39)29-25-18-27(41-3)28(19-26(25)34-21-35-29)42-17-5-12-37-11-4-10-31(32,33)20-37/h6-9,18-19,21-22H,4-5,10-17,20H2,1-3H3,(H,36,40).
What are the key properties of 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10963044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).