2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine

C30H37F3N8O — CID 122428196

IUPAC2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4cccc(CCNCCCN=C(N)N)c4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O/c1-19(34)5-2-7-21-13-22(16-24(14-21)30(31,32)33)26-17-23-18-41(29(42)40-27(23)39-26)25-8-3-6-20(15-25)9-12-37-10-4-11-38-28(35)36/h3,6,8,13-19,37H,2,4-5,7,9-12,34H2,1H3,(H4,35,36,38)(H,39,40,42)/t19-/m0/s1
InChIKeySHEBZKVKJKXKKK-IBGZPJMESA-N
MW582.68 g/mol
LogP3.87
Rot. Bonds13

About 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine

2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine (PubChem CID 122428196) has the molecular formula C30H37F3N8O and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine
PubChem CID122428196
Molecular FormulaC30H37F3N8O
Molecular Weight582.68 g/mol
Exact Mass582.30
IUPAC Name2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4cccc(CCNCCCN=C(N)N)c4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O/c1-19(34)5-2-7-21-13-22(16-24(14-21)30(31,32)33)26-17-23-18-41(29(42)40-27(23)39-26)25-8-3-6-20(15-25)9-12-37-10-4-11-38-28(35)36/h3,6,8,13-19,37H,2,4-5,7,9-12,34H2,1H3,(H4,35,36,38)(H,39,40,42)/t19-/m0/s1
InChIKeySHEBZKVKJKXKKK-IBGZPJMESA-N
XLogP3.87
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3-Methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696374
(R)-4-((1-cyclopropylethyl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150380887
(S)-4-(3-(methylamino)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 150613022
4-((1,3-difluoropropan-2-yl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150615619
4-[(2,2-Difluoroethyl)amino]-1-(2-methylphenyl)-7-(trifluoromethyl)hydro-quinazolin-2-one
CID 151568668
4-(isopropylamino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 151923399
(S)-1-phenyl-7-(trifluoromethyl)-4-((1,1,1-trifluoropropan-2-yl)amino)-quinazolin-2(1H)-one
CID 153608282
(S)-4-(pyrrolidin-3-ylamino)-1-(o-tolyl)-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 153608784
3-[(1R)-1-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline
CID 166476467
1-[[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-phenylurea
CID 286272
(1E)-1-(1-benzylpyrrolidin-2-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 12449041
4-{3-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine?
The IUPAC name of 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine (CID 122428196) is 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4cccc(CCNCCCN=C(N)N)c4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine?
The InChIKey is SHEBZKVKJKXKKK-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37F3N8O/c1-19(34)5-2-7-21-13-22(16-24(14-21)30(31,32)33)26-17-23-18-41(29(42)40-27(23)39-26)25-8-3-6-20(15-25)9-12-37-10-4-11-38-28(35)36/h3,6,8,13-19,37H,2,4-5,7,9-12,34H2,1H3,(H4,35,36,38)(H,39,40,42)/t19-/m0/s1.
What are the key properties of 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine?
2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine has a molecular weight of 582.68 g/mol, XLogP of 3.87, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine is sourced from PubChem (CID 122428196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).