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

C28H21F2N7OS — CID 52932233

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21F2N7OS/c1-15(17-2-5-22(29)23(30)10-17)37-28(38)21-8-16(11-31)12-33-27(21)34-13-19-4-7-25(39-19)18-3-6-24-20(9-18)26(32)36-14-35-24/h2-10,12,14-15H,13H2,1H3,(H,33,34)(H,37,38)(H2,32,35,36)/t15-/m0/s1
InChIKeyBSVLRYRPCKCJGU-HNNXBMFYSA-N
MW541.59 g/mol
LogP5.59
Rot. Bonds7

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

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 52932233) has the molecular formula C28H21F2N7OS and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID52932233
Molecular FormulaC28H21F2N7OS
Molecular Weight541.59 g/mol
Exact Mass541.15
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21F2N7OS/c1-15(17-2-5-22(29)23(30)10-17)37-28(38)21-8-16(11-31)12-33-27(21)34-13-19-4-7-25(39-19)18-3-6-24-20(9-18)26(32)36-14-35-24/h2-10,12,14-15H,13H2,1H3,(H,33,34)(H,37,38)(H2,32,35,36)/t15-/m0/s1
InChIKeyBSVLRYRPCKCJGU-HNNXBMFYSA-N
XLogP5.59
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide (CID 52932233) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is BSVLRYRPCKCJGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21F2N7OS/c1-15(17-2-5-22(29)23(30)10-17)37-28(38)21-8-16(11-31)12-33-27(21)34-13-19-4-7-25(39-19)18-3-6-24-20(9-18)26(32)36-14-35-24/h2-10,12,14-15H,13H2,1H3,(H,33,34)(H,37,38)(H2,32,35,36)/t15-/m0/s1.
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 52932233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).