3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide

C28H30F2N8O3 — CID 155472759

IUPAC3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide
SMILESCc1cnc(NCc2ccc(-c3cnc(N)c(NCC(O)CO)n3)cc2)c(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C28H30F2N8O3/c1-15-10-33-26(24(36-15)28(41)37-16(2)19-7-8-21(29)22(30)9-19)34-11-17-3-5-18(6-4-17)23-13-32-25(31)27(38-23)35-12-20(40)14-39/h3-10,13,16,20,39-40H,11-12,14H2,1-2H3,(H2,31,32)(H,33,34)(H,35,38)(H,37,41)/t16-,20?/m0/s1
InChIKeyCGAOYOKSZWJHDT-DJZRFWRSSA-N
MW564.60 g/mol
LogP2.97
Rot. Bonds11

About 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide

3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide (PubChem CID 155472759) has the molecular formula C28H30F2N8O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide
PubChem CID155472759
Molecular FormulaC28H30F2N8O3
Molecular Weight564.60 g/mol
Exact Mass564.24
IUPAC Name3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide
SMILESCc1cnc(NCc2ccc(-c3cnc(N)c(NCC(O)CO)n3)cc2)c(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C28H30F2N8O3/c1-15-10-33-26(24(36-15)28(41)37-16(2)19-7-8-21(29)22(30)9-19)34-11-17-3-5-18(6-4-17)23-13-32-25(31)27(38-23)35-12-20(40)14-39/h3-10,13,16,20,39-40H,11-12,14H2,1-2H3,(H2,31,32)(H,33,34)(H,35,38)(H,37,41)/t16-,20?/m0/s1
InChIKeyCGAOYOKSZWJHDT-DJZRFWRSSA-N
XLogP2.97
TPSA171.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide (CID 155472759) is 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide is Cc1cnc(NCc2ccc(-c3cnc(N)c(NCC(O)CO)n3)cc2)c(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide?
The InChIKey is CGAOYOKSZWJHDT-DJZRFWRSSA-N. The full InChI is InChI=1S/C28H30F2N8O3/c1-15-10-33-26(24(36-15)28(41)37-16(2)19-7-8-21(29)22(30)9-19)34-11-17-3-5-18(6-4-17)23-13-32-25(31)27(38-23)35-12-20(40)14-39/h3-10,13,16,20,39-40H,11-12,14H2,1-2H3,(H2,31,32)(H,33,34)(H,35,38)(H,37,41)/t16-,20?/m0/s1.
What are the key properties of 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide?
3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 2.97, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 155472759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).