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

C29H32F3N5O3S — CID 122428210

IUPACmethyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H32F3N5O3S/c1-18(33)4-3-5-20-12-21(14-24(13-20)41-29(30,31)32)25-15-22-17-37(28(39)36-27(22)35-25)23-8-6-19(7-9-23)16-34-11-10-26(38)40-2/h6-9,12-15,17-18,34H,3-5,10-11,16,33H2,1-2H3,(H,35,36,39)/t18-/m0/s1
InChIKeyUNHZQCWSYWIYPP-SFHVURJKSA-N
MW587.67 g/mol
LogP5.32
Rot. Bonds12

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

methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate (PubChem CID 122428210) has the molecular formula C29H32F3N5O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate
PubChem CID122428210
Molecular FormulaC29H32F3N5O3S
Molecular Weight587.67 g/mol
Exact Mass587.22
IUPAC Namemethyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H32F3N5O3S/c1-18(33)4-3-5-20-12-21(14-24(13-20)41-29(30,31)32)25-15-22-17-37(28(39)36-27(22)35-25)23-8-6-19(7-9-23)16-34-11-10-26(38)40-2/h6-9,12-15,17-18,34H,3-5,10-11,16,33H2,1-2H3,(H,35,36,39)/t18-/m0/s1
InChIKeyUNHZQCWSYWIYPP-SFHVURJKSA-N
XLogP5.32
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid
CID 122428041
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
3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428762
N'-[3-[[4-[6-[3-(4-amino-5-methoxypentyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
CID 145398242
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
CID 145398142
2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine
CID 122428349
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine
CID 145398205
2-[(3R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-1-en-3-yl]guanidine
CID 122428758
benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581926
2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 122450448
2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 122456525
(2S)-5-(3-tert-butyl-4-fluorophenyl)pentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160930035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate (CID 122428210) is methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate is COC(=O)CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate?
The InChIKey is UNHZQCWSYWIYPP-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F3N5O3S/c1-18(33)4-3-5-20-12-21(14-24(13-20)41-29(30,31)32)25-15-22-17-37(28(39)36-27(22)35-25)23-8-6-19(7-9-23)16-34-11-10-26(38)40-2/h6-9,12-15,17-18,34H,3-5,10-11,16,33H2,1-2H3,(H,35,36,39)/t18-/m0/s1.
What are the key properties of methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate?
methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate has a molecular weight of 587.67 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propanoate is sourced from PubChem (CID 122428210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).