5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one

C28H21F2N7OS — CID 52932499

IUPAC5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(F)c(F)c1)n1cnc2ccnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O
InChIInChI=1S/C28H21F2N7OS/c1-15(16-2-5-20(29)21(30)11-16)37-14-36-23-8-9-32-27(25(23)28(37)38)33-12-18-4-7-24(39-18)17-3-6-22-19(10-17)26(31)35-13-34-22/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,31,34,35)/t15-/m0/s1
InChIKeyLHTAEVIEUHBWEL-HNNXBMFYSA-N
MW541.59 g/mol
LogP5.55
Rot. Bonds6

About 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one

5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 52932499) has the molecular formula C28H21F2N7OS and a molecular weight of 541.59 g/mol. Its IUPAC name is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID52932499
Molecular FormulaC28H21F2N7OS
Molecular Weight541.59 g/mol
Exact Mass541.15
IUPAC Name5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(F)c(F)c1)n1cnc2ccnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O
InChIInChI=1S/C28H21F2N7OS/c1-15(16-2-5-20(29)21(30)11-16)37-14-36-23-8-9-32-27(25(23)28(37)38)33-12-18-4-7-24(39-18)17-3-6-22-19(10-17)26(31)35-13-34-22/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,31,34,35)/t15-/m0/s1
InChIKeyLHTAEVIEUHBWEL-HNNXBMFYSA-N
XLogP5.55
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (CID 52932499) is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](c1ccc(F)c(F)c1)n1cnc2ccnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O.
What is the InChIKey of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LHTAEVIEUHBWEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21F2N7OS/c1-15(16-2-5-20(29)21(30)11-16)37-14-36-23-8-9-32-27(25(23)28(37)38)33-12-18-4-7-24(39-18)17-3-6-22-19(10-17)26(31)35-13-34-22/h2-11,13-15H,12H2,1H3,(H,32,33)(H2,31,34,35)/t15-/m0/s1.
What are the key properties of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 541.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 52932499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).