3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide

C31H25F2N7OS — CID 77457594

IUPAC3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2)nc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C31H25F2N7OS/c1-18(19-7-10-25(32)26(33)14-19)38-31(41)24-16-40(21-5-3-2-4-6-21)39-30(24)35-15-22-9-12-28(42-22)20-8-11-27-23(13-20)29(34)37-17-36-27/h2-14,16-18H,15H2,1H3,(H,35,39)(H,38,41)(H2,34,36,37)
InChIKeyCLXVRXZDGYNVOA-UHFFFAOYSA-N
MW581.65 g/mol
LogP6.51
Rot. Bonds8

About 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 77457594) has the molecular formula C31H25F2N7OS and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID77457594
Molecular FormulaC31H25F2N7OS
Molecular Weight581.65 g/mol
Exact Mass581.18
IUPAC Name3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2)nc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C31H25F2N7OS/c1-18(19-7-10-25(32)26(33)14-19)38-31(41)24-16-40(21-5-3-2-4-6-21)39-30(24)35-15-22-9-12-28(42-22)20-8-11-27-23(13-20)29(34)37-17-36-27/h2-14,16-18H,15H2,1H3,(H,35,39)(H,38,41)(H2,34,36,37)
InChIKeyCLXVRXZDGYNVOA-UHFFFAOYSA-N
XLogP6.51
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide (CID 77457594) is 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide is CC(NC(=O)c1cn(-c2ccccc2)nc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is CLXVRXZDGYNVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N7OS/c1-18(19-7-10-25(32)26(33)14-19)38-31(41)24-16-40(21-5-3-2-4-6-21)39-30(24)35-15-22-9-12-28(42-22)20-8-11-27-23(13-20)29(34)37-17-36-27/h2-14,16-18H,15H2,1H3,(H,35,39)(H,38,41)(H2,34,36,37).
What are the key properties of 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide?
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 77457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).