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

C71H93Cl2FN12O2 — CID 160946172

IUPACN'-[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
SMILESC.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCCC(C)C)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CC(C)C.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(Cl)cc(CCCC(C)C)c5)[nH]c4nc3=O)cc2)N1
InChIInChI=1S/C37H48ClFN6O.C33H41ClN6O.CH4/c1-23(2)8-6-9-26-18-31(35(39)32(38)19-26)33-20-28-22-45(37(46)43-36(28)42-33)30-14-12-27(13-15-30)34-11-7-10-29(16-17-41-25(5)40)44(34)21-24(3)4;1-21(2)6-4-7-23-16-25(18-27(34)17-23)31-19-26-20-40(33(41)39-32(26)38-31)29-12-10-24(11-13-29)30-9-5-8-28(37-30)14-15-36-22(3)35;/h12-15,18-20,22-24,29,34H,6-11,16-17,21H2,1-5H3,(H2,40,41)(H,42,43,46);10-13,16-21,28,30,37H,4-9,14-15H2,1-3H3,(H2,35,36)(H,38,39,41);1H4/t29-,34-;28-,30-;/m00./s1
InChIKeySVDHJQNZTQXMHZ-ALQOISEXSA-N
MW1236.51 g/mol
LogP16.07
Rot. Bonds22

About 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

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 (PubChem CID 160946172) has the molecular formula C71H93Cl2FN12O2 and a molecular weight of 1236.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID160946172
Molecular FormulaC71H93Cl2FN12O2
Molecular Weight1236.51 g/mol
Exact Mass1234.69
IUPAC NameN'-[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
SMILESC.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCCC(C)C)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CC(C)C.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(Cl)cc(CCCC(C)C)c5)[nH]c4nc3=O)cc2)N1
InChIInChI=1S/C37H48ClFN6O.C33H41ClN6O.CH4/c1-23(2)8-6-9-26-18-31(35(39)32(38)19-26)33-20-28-22-45(37(46)43-36(28)42-33)30-14-12-27(13-15-30)34-11-7-10-29(16-17-41-25(5)40)44(34)21-24(3)4;1-21(2)6-4-7-23-16-25(18-27(34)17-23)31-19-26-20-40(33(41)39-32(26)38-31)29-12-10-24(11-13-29)30-9-5-8-28(37-30)14-15-36-22(3)35;/h12-15,18-20,22-24,29,34H,6-11,16-17,21H2,1-5H3,(H2,40,41)(H,42,43,46);10-13,16-21,28,30,37H,4-9,14-15H2,1-3H3,(H2,35,36)(H,38,39,41);1H4/t29-,34-;28-,30-;/m00./s1
InChIKeySVDHJQNZTQXMHZ-ALQOISEXSA-N
XLogP16.07
TPSA193.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.51
LogP ≤ 516.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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'-[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'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide
CID 166719309
N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]methanimidamide
CID 122428293
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428835
6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 161310659
2-[(6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl N'-methylcarbamimidothioate
CID 157280810
N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide
CID 122428641
3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 160644065
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122541090
N'-[2-[(2S,6R)-4-amino-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6R)-4-(1-aminoethylideneamino)-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]ethanimidamide;2-chloro-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]piperidin-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-hydroxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-hydroxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]-2-fluoroethanimidamide
CID 159465692
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 140847804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCCC(C)C)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CC(C)C.C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(Cl)cc(CCCC(C)C)c5)[nH]c4nc3=O)cc2)N1.
What is the InChIKey of 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?
The InChIKey is SVDHJQNZTQXMHZ-ALQOISEXSA-N. The full InChI is InChI=1S/C37H48ClFN6O.C33H41ClN6O.CH4/c1-23(2)8-6-9-26-18-31(35(39)32(38)19-26)33-20-28-22-45(37(46)43-36(28)42-33)30-14-12-27(13-15-30)34-11-7-10-29(16-17-41-25(5)40)44(34)21-24(3)4;1-21(2)6-4-7-23-16-25(18-27(34)17-23)31-19-26-20-40(33(41)39-32(26)38-31)29-12-10-24(11-13-29)30-9-5-8-28(37-30)14-15-36-22(3)35;/h12-15,18-20,22-24,29,34H,6-11,16-17,21H2,1-5H3,(H2,40,41)(H,42,43,46);10-13,16-21,28,30,37H,4-9,14-15H2,1-3H3,(H2,35,36)(H,38,39,41);1H4/t29-,34-;28-,30-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1236.51 g/mol, XLogP of 16.07, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160946172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).