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

C29H29FN8O3 — CID 67086427

IUPAC2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC(O)CO)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29FN8O3/c1-17(20-6-8-22(30)9-7-20)37-29(41)24-10-19(11-31)13-35-27(24)34-12-18-2-4-21(5-3-18)25-15-33-26(32)28(38-25)36-14-23(40)16-39/h2-10,13,15,17,23,39-40H,12,14,16H2,1H3,(H2,32,33)(H,34,35)(H,36,38)(H,37,41)/t17-,23?/m0/s1
InChIKeyNQOVEZHDAADSFM-NVHKAFQKSA-N
MW556.60 g/mol
LogP3.00
Rot. Bonds11

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

2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 67086427) has the molecular formula C29H29FN8O3 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID67086427
Molecular FormulaC29H29FN8O3
Molecular Weight556.60 g/mol
Exact Mass556.23
IUPAC Name2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC(O)CO)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29FN8O3/c1-17(20-6-8-22(30)9-7-20)37-29(41)24-10-19(11-31)13-35-27(24)34-12-18-2-4-21(5-3-18)25-15-33-26(32)28(38-25)36-14-23(40)16-39/h2-10,13,15,17,23,39-40H,12,14,16H2,1H3,(H2,32,33)(H,34,35)(H,36,38)(H,37,41)/t17-,23?/m0/s1
InChIKeyNQOVEZHDAADSFM-NVHKAFQKSA-N
XLogP3.00
TPSA182.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 67086427) is 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(NCC(O)CO)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is NQOVEZHDAADSFM-NVHKAFQKSA-N. The full InChI is InChI=1S/C29H29FN8O3/c1-17(20-6-8-22(30)9-7-20)37-29(41)24-10-19(11-31)13-35-27(24)34-12-18-2-4-21(5-3-18)25-15-33-26(32)28(38-25)36-14-23(40)16-39/h2-10,13,15,17,23,39-40H,12,14,16H2,1H3,(H2,32,33)(H,34,35)(H,36,38)(H,37,41)/t17-,23?/m0/s1.
What are the key properties of 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).