6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H31F3N6O2S — CID 122428214

IUPAC6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCc5ccc(=O)[nH]c5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H31F3N6O2S/c1-19(35)3-2-4-21-11-23(13-26(12-21)43-31(32,33)34)27-14-24-18-40(30(42)39-29(24)38-27)25-8-5-20(6-9-25)15-36-16-22-7-10-28(41)37-17-22/h5-14,17-19,36H,2-4,15-16,35H2,1H3,(H,37,41)(H,38,39,42)/t19-/m0/s1
InChIKeyLMFYHTIPTJMERZ-IBGZPJMESA-N
MW608.69 g/mol
LogP5.64
Rot. Bonds11

About 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428214) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122428214
Molecular FormulaC31H31F3N6O2S
Molecular Weight608.69 g/mol
Exact Mass608.22
IUPAC Name6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCc5ccc(=O)[nH]c5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H31F3N6O2S/c1-19(35)3-2-4-21-11-23(13-26(12-21)43-31(32,33)34)27-14-24-18-40(30(42)39-29(24)38-27)25-8-5-20(6-9-25)15-36-16-22-7-10-28(41)37-17-22/h5-14,17-19,36H,2-4,15-16,35H2,1H3,(H,37,41)(H,38,39,42)/t19-/m0/s1
InChIKeyLMFYHTIPTJMERZ-IBGZPJMESA-N
XLogP5.64
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428214) is 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCc5ccc(=O)[nH]c5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is LMFYHTIPTJMERZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-19(35)3-2-4-21-11-23(13-26(12-21)43-31(32,33)34)27-14-24-18-40(30(42)39-29(24)38-27)25-8-5-20(6-9-25)15-36-16-22-7-10-28(41)37-17-22/h5-14,17-19,36H,2-4,15-16,35H2,1H3,(H,37,41)(H,38,39,42)/t19-/m0/s1.
What are the key properties of 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 608.69 g/mol, XLogP of 5.64, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-3-[4-[[(6-oxo-1H-pyridin-3-yl)methylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).