3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C25H20F2N8OS — CID 52932435

IUPAC3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1NCc1ccc(-c2cc3c(N)ncnc3cn2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H20F2N8OS/c1-13(14-2-4-17(26)18(27)8-14)35-25(36)22-24(30-7-6-29-22)32-10-15-3-5-21(37-15)19-9-16-20(11-31-19)33-12-34-23(16)28/h2-9,11-13H,10H2,1H3,(H,30,32)(H,35,36)(H2,28,33,34)/t13-/m0/s1
InChIKeyNNSQFTORARPFRA-ZDUSSCGKSA-N
MW518.55 g/mol
LogP4.51
Rot. Bonds7

About 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 52932435) has the molecular formula C25H20F2N8OS and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID52932435
Molecular FormulaC25H20F2N8OS
Molecular Weight518.55 g/mol
Exact Mass518.14
IUPAC Name3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1NCc1ccc(-c2cc3c(N)ncnc3cn2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H20F2N8OS/c1-13(14-2-4-17(26)18(27)8-14)35-25(36)22-24(30-7-6-29-22)32-10-15-3-5-21(37-15)19-9-16-20(11-31-19)33-12-34-23(16)28/h2-9,11-13H,10H2,1H3,(H,30,32)(H,35,36)(H2,28,33,34)/t13-/m0/s1
InChIKeyNNSQFTORARPFRA-ZDUSSCGKSA-N
XLogP4.51
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 52932435) is 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1NCc1ccc(-c2cc3c(N)ncnc3cn2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is NNSQFTORARPFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20F2N8OS/c1-13(14-2-4-17(26)18(27)8-14)35-25(36)22-24(30-7-6-29-22)32-10-15-3-5-21(37-15)19-9-16-20(11-31-19)33-12-34-23(16)28/h2-9,11-13H,10H2,1H3,(H,30,32)(H,35,36)(H2,28,33,34)/t13-/m0/s1.
What are the key properties of 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 52932435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).