2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline

C56H77ClF2N14O4 — CID 163634483

IUPAC2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCN(C)C(=O)c1c(F)c2cnc(Cl)nc2n1C1CCCC1.COc1cc(N)ccc1N1CCN(C(C)C)CC1.COc1cc(Nc2ncc3c(F)c(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C28H38FN7O2.C14H16ClFN4O.C14H23N3O/c1-18(2)34-12-14-35(15-13-34)22-11-10-19(16-23(22)38-5)31-28-30-17-21-24(29)25(27(37)33(3)4)36(26(21)32-28)20-8-6-7-9-20;1-19(2)13(21)11-10(16)9-7-17-14(15)18-12(9)20(11)8-5-3-4-6-8;1-11(2)16-6-8-17(9-7-16)13-5-4-12(15)10-14(13)18-3/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,30,31,32);7-8H,3-6H2,1-2H3;4-5,10-11H,6-9,15H2,1-3H3
InChIKeyHYXZLBZKXIBSIF-UHFFFAOYSA-N
MW1083.77 g/mol
LogP9.52
Rot. Bonds12

About 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline

2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline (PubChem CID 163634483) has the molecular formula C56H77ClF2N14O4 and a molecular weight of 1083.77 g/mol. Its IUPAC name is 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline
PubChem CID163634483
Molecular FormulaC56H77ClF2N14O4
Molecular Weight1083.77 g/mol
Exact Mass1082.59
IUPAC Name2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCN(C)C(=O)c1c(F)c2cnc(Cl)nc2n1C1CCCC1.COc1cc(N)ccc1N1CCN(C(C)C)CC1.COc1cc(Nc2ncc3c(F)c(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C28H38FN7O2.C14H16ClFN4O.C14H23N3O/c1-18(2)34-12-14-35(15-13-34)22-11-10-19(16-23(22)38-5)31-28-30-17-21-24(29)25(27(37)33(3)4)36(26(21)32-28)20-8-6-7-9-20;1-19(2)13(21)11-10(16)9-7-17-14(15)18-12(9)20(11)8-5-3-4-6-8;1-11(2)16-6-8-17(9-7-16)13-5-4-12(15)10-14(13)18-3/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,30,31,32);7-8H,3-6H2,1-2H3;4-5,10-11H,6-9,15H2,1-3H3
InChIKeyHYXZLBZKXIBSIF-UHFFFAOYSA-N
XLogP9.52
TPSA171.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.77
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline with MolForge

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Launch Full Analysis

Related Compounds

7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955
7-cyclopentyl-N,N,5-trimethyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 129292960
7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-methoxy-4-piperazin-1-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 163721584
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161321
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 139576116
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
CID 69065844
7-cyclopentyl-2-[[5-(3,5-dihydro-2H-pyrazin-4-yl)-2-pyridinyl]amino]-N,N,5-trimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126493178
6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899331
1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
CID 154963600
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline?
The IUPAC name of 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline (CID 163634483) is 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline is CN(C)C(=O)c1c(F)c2cnc(Cl)nc2n1C1CCCC1.COc1cc(N)ccc1N1CCN(C(C)C)CC1.COc1cc(Nc2ncc3c(F)c(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1N1CCN(C(C)C)CC1.
What is the InChIKey of 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline?
The InChIKey is HYXZLBZKXIBSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O2.C14H16ClFN4O.C14H23N3O/c1-18(2)34-12-14-35(15-13-34)22-11-10-19(16-23(22)38-5)31-28-30-17-21-24(29)25(27(37)33(3)4)36(26(21)32-28)20-8-6-7-9-20;1-19(2)13(21)11-10(16)9-7-17-14(15)18-12(9)20(11)8-5-3-4-6-8;1-11(2)16-6-8-17(9-7-16)13-5-4-12(15)10-14(13)18-3/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,30,31,32);7-8H,3-6H2,1-2H3;4-5,10-11H,6-9,15H2,1-3H3.
What are the key properties of 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline?
2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline has a molecular weight of 1083.77 g/mol, XLogP of 9.52, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-cyclopentyl-5-fluoro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-5-fluoro-2-[3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-methoxy-4-(4-propan-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 163634483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).