2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide

C37H48F4N8O — CID 166718320

IUPAC2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](CC/N=C(/N)CN)N5CCCF)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H48F4N8O/c1-24(43)6-4-7-25-18-27(20-29(19-25)37(39,40)41)32-21-28-23-49(36(50)47-35(28)46-32)31-12-10-26(11-13-31)33-9-3-2-8-30(48(33)17-5-15-38)14-16-45-34(44)22-42/h10-13,18-21,23-24,30,33H,2-9,14-17,22,42-43H2,1H3,(H2,44,45)(H,46,47,50)/t24-,30-,33-/m0/s1
InChIKeyCUOYWVAVWDYVBG-UHBMBYEDSA-N
MW696.84 g/mol
LogP6.42
Rot. Bonds14

About 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide

2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide (PubChem CID 166718320) has the molecular formula C37H48F4N8O and a molecular weight of 696.84 g/mol. Its IUPAC name is 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide.

Molecular Properties

Compound Name2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide
PubChem CID166718320
Molecular FormulaC37H48F4N8O
Molecular Weight696.84 g/mol
Exact Mass696.39
IUPAC Name2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](CC/N=C(/N)CN)N5CCCF)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H48F4N8O/c1-24(43)6-4-7-25-18-27(20-29(19-25)37(39,40)41)32-21-28-23-49(36(50)47-35(28)46-32)31-12-10-26(11-13-31)33-9-3-2-8-30(48(33)17-5-15-38)14-16-45-34(44)22-42/h10-13,18-21,23-24,30,33H,2-9,14-17,22,42-43H2,1H3,(H2,44,45)(H,46,47,50)/t24-,30-,33-/m0/s1
InChIKeyCUOYWVAVWDYVBG-UHBMBYEDSA-N
XLogP6.42
TPSA144.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide with MolForge

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Related Compounds

N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
CID 166718573
N'-[2-[(2S,6S)-6-[4-[6-[6-[(4S)-4-aminopentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
CID 146666239
N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-cyclopropylethyl)piperidin-2-yl]ethyl]ethanimidamide
CID 161438610
N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-methylsulfanylethyl)piperidin-2-yl]ethyl]ethanimidamide
CID 159865730
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'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(2-methylpropyl)piperidin-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide;methane
CID 160946172
2-amino-N'-[2-[6-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylpiperidin-2-yl]ethyl]ethanimidamide
CID 159129843
2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate
CID 153336570
3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428887
2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122428712
2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine
CID 122432845
2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
CID 142505242

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide?
The IUPAC name of 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide (CID 166718320) is 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide.
What is the SMILES notation for 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide?
The canonical SMILES for 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](CC/N=C(/N)CN)N5CCCF)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide?
The InChIKey is CUOYWVAVWDYVBG-UHBMBYEDSA-N. The full InChI is InChI=1S/C37H48F4N8O/c1-24(43)6-4-7-25-18-27(20-29(19-25)37(39,40)41)32-21-28-23-49(36(50)47-35(28)46-32)31-12-10-26(11-13-31)33-9-3-2-8-30(48(33)17-5-15-38)14-16-45-34(44)22-42/h10-13,18-21,23-24,30,33H,2-9,14-17,22,42-43H2,1H3,(H2,44,45)(H,46,47,50)/t24-,30-,33-/m0/s1.
What are the key properties of 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide?
2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide has a molecular weight of 696.84 g/mol, XLogP of 6.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[2-[(2S,7S)-7-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)azepan-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 166718320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).