N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C34H31F2N7O3 — CID 67185406

IUPACN-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(c1cnc[nH]c1=O)N(C/C=C/c1cc(OC2CCNCC2)c2nc(Nc3ccccc3)ncc2c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C34H31F2N7O3/c35-28-9-8-23(16-29(28)36)20-43(33(45)27-19-38-21-40-32(27)44)14-4-5-22-15-24-18-39-34(41-25-6-2-1-3-7-25)42-31(24)30(17-22)46-26-10-12-37-13-11-26/h1-9,15-19,21,26,37H,10-14,20H2,(H,38,40,44)(H,39,41,42)/b5-4+
InChIKeyRVPYNNYGNDRMFZ-SNAWJCMRSA-N
MW623.66 g/mol
LogP5.22
Rot. Bonds10

About N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 67185406) has the molecular formula C34H31F2N7O3 and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID67185406
Molecular FormulaC34H31F2N7O3
Molecular Weight623.66 g/mol
Exact Mass623.25
IUPAC NameN-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(c1cnc[nH]c1=O)N(C/C=C/c1cc(OC2CCNCC2)c2nc(Nc3ccccc3)ncc2c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C34H31F2N7O3/c35-28-9-8-23(16-29(28)36)20-43(33(45)27-19-38-21-40-32(27)44)14-4-5-22-15-24-18-39-34(41-25-6-2-1-3-7-25)42-31(24)30(17-22)46-26-10-12-37-13-11-26/h1-9,15-19,21,26,37H,10-14,20H2,(H,38,40,44)(H,39,41,42)/b5-4+
InChIKeyRVPYNNYGNDRMFZ-SNAWJCMRSA-N
XLogP5.22
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 67185406) is N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(c1cnc[nH]c1=O)N(C/C=C/c1cc(OC2CCNCC2)c2nc(Nc3ccccc3)ncc2c1)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is RVPYNNYGNDRMFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H31F2N7O3/c35-28-9-8-23(16-29(28)36)20-43(33(45)27-19-38-21-40-32(27)44)14-4-5-22-15-24-18-39-34(41-25-6-2-1-3-7-25)42-31(24)30(17-22)46-26-10-12-37-13-11-26/h1-9,15-19,21,26,37H,10-14,20H2,(H,38,40,44)(H,39,41,42)/b5-4+.
What are the key properties of N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 623.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 67185406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).