N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol

C31H40ClF2N7O3 — CID 145398250

IUPACN'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol
SMILESC/C(N)=N\CCCNC(C)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1F.CO
InChIInChI=1S/C30H36ClF2N7O2.CH4O/c1-17(36-9-4-10-37-18(2)34)23-8-7-22(14-26(23)32)40-15-20-13-27(38-29(20)39-30(40)42)24-11-19(12-25(31)28(24)33)5-3-6-21(35)16-41;1-2/h7-8,11-15,17,21,36,41H,3-6,9-10,16,35H2,1-2H3,(H2,34,37)(H,38,39,42);2H,1H3
InChIKeyGWCZAWNFGCJIIF-UHFFFAOYSA-N
MW632.16 g/mol
LogP3.98
Rot. Bonds13

About N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol

N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol (PubChem CID 145398250) has the molecular formula C31H40ClF2N7O3 and a molecular weight of 632.16 g/mol. Its IUPAC name is N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol.

Molecular Properties

Compound NameN'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol
PubChem CID145398250
Molecular FormulaC31H40ClF2N7O3
Molecular Weight632.16 g/mol
Exact Mass631.28
IUPAC NameN'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol
SMILESC/C(N)=N\CCCNC(C)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1F.CO
InChIInChI=1S/C30H36ClF2N7O2.CH4O/c1-17(36-9-4-10-37-18(2)34)23-8-7-22(14-26(23)32)40-15-20-13-27(38-29(20)39-30(40)42)24-11-19(12-25(31)28(24)33)5-3-6-21(35)16-41;1-2/h7-8,11-15,17,21,36,41H,3-6,9-10,16,35H2,1-2H3,(H2,34,37)(H,38,39,42);2H,1H3
InChIKeyGWCZAWNFGCJIIF-UHFFFAOYSA-N
XLogP3.98
TPSA167.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide
CID 145398168
N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide
CID 166718489
3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
CID 145398112
N'-[3-[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]butylamino]propyl]ethanimidamide;ethene
CID 145398093
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
N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
CID 145398274
N'-[3-[[4-[6-[5-(4-amino-5-fluoropentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;methoxymethane
CID 145398030
N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide
CID 122541013
N'-[3-[[1-[4-[6-[5-(4-aminobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide;ethene
CID 145398282
2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine
CID 122428146
2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
CID 122428143
2-amino-N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]-3-hydroxypropanimidamide
CID 145398326

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol?
The IUPAC name of N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol (CID 145398250) is N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol.
What is the SMILES notation for N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol?
The canonical SMILES for N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol is C/C(N)=N\CCCNC(C)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1F.CO.
What is the InChIKey of N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol?
The InChIKey is GWCZAWNFGCJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N7O2.CH4O/c1-17(36-9-4-10-37-18(2)34)23-8-7-22(14-26(23)32)40-15-20-13-27(38-29(20)39-30(40)42)24-11-19(12-25(31)28(24)33)5-3-6-21(35)16-41;1-2/h7-8,11-15,17,21,36,41H,3-6,9-10,16,35H2,1-2H3,(H2,34,37)(H,38,39,42);2H,1H3.
What are the key properties of N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol?
N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol has a molecular weight of 632.16 g/mol, XLogP of 3.98, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[4-[6-[5-(4-amino-5-hydroxypentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethylamino]propyl]ethanimidamide;methanol is sourced from PubChem (CID 145398250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).