1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

C65H74F2N16O6 — CID 90750997

IUPAC1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCN(C)C(C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)c4ccc(-c5nc(N6CCOCC6)c6ccn(CC)c6n5)c(F)c4)cc3F)nc21
InChIInChI=1S/C65H74F2N16O6/c1-7-75-23-21-52-58(75)70-56(72-60(52)78-31-35-88-36-32-78)50-19-15-47(39-54(50)66)69-65(87)82(48-16-11-45(12-17-48)63(85)81-26-25-74(6)43(5)41-81)83(64(86)68-46-13-9-44(10-14-46)62(84)80-29-27-77(28-30-80)42(3)4)49-18-20-51(55(67)40-49)57-71-59-53(22-24-76(59)8-2)61(73-57)79-33-37-89-38-34-79/h9-24,39-40,42-43H,7-8,25-38,41H2,1-6H3,(H,68,86)(H,69,87)
InChIKeyNDFNFVUMUXQEMJ-UHFFFAOYSA-N
MW1213.41 g/mol
LogP9.14
Rot. Bonds13

About 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 90750997) has the molecular formula C65H74F2N16O6 and a molecular weight of 1213.41 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
PubChem CID90750997
Molecular FormulaC65H74F2N16O6
Molecular Weight1213.41 g/mol
Exact Mass1212.59
IUPAC Name1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCN(C)C(C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)c4ccc(-c5nc(N6CCOCC6)c6ccn(CC)c6n5)c(F)c4)cc3F)nc21
InChIInChI=1S/C65H74F2N16O6/c1-7-75-23-21-52-58(75)70-56(72-60(52)78-31-35-88-36-32-78)50-19-15-47(39-54(50)66)69-65(87)82(48-16-11-45(12-17-48)63(85)81-26-25-74(6)43(5)41-81)83(64(86)68-46-13-9-44(10-14-46)62(84)80-29-27-77(28-30-80)42(3)4)49-18-20-51(55(67)40-49)57-71-59-53(22-24-76(59)8-2)61(73-57)79-33-37-89-38-34-79/h9-24,39-40,42-43H,7-8,25-38,41H2,1-6H3,(H,68,86)(H,69,87)
InChIKeyNDFNFVUMUXQEMJ-UHFFFAOYSA-N
XLogP9.14
TPSA198.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.41
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea with MolForge

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-6-morpholin-4-ylmethyl-9H-1,5,7,9-tetraaza-fluorene-4-carboxylic acid amide
CID 11295806
1-(4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599206
1-{4-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599855
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N-(2-pyridin-2-ylethyl)benzamide
CID 44819375
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
CID 46201895
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-morpholinoisonicotinamide
CID 76282806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (CID 90750997) is 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCN(C)C(C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)c4ccc(-c5nc(N6CCOCC6)c6ccn(CC)c6n5)c(F)c4)cc3F)nc21.
What is the InChIKey of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is NDFNFVUMUXQEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74F2N16O6/c1-7-75-23-21-52-58(75)70-56(72-60(52)78-31-35-88-36-32-78)50-19-15-47(39-54(50)66)69-65(87)82(48-16-11-45(12-17-48)63(85)81-26-25-74(6)43(5)41-81)83(64(86)68-46-13-9-44(10-14-46)62(84)80-29-27-77(28-30-80)42(3)4)49-18-20-51(55(67)40-49)57-71-59-53(22-24-76(59)8-2)61(73-57)79-33-37-89-38-34-79/h9-24,39-40,42-43H,7-8,25-38,41H2,1-6H3,(H,68,86)(H,69,87).
What are the key properties of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 1213.41 g/mol, XLogP of 9.14, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]carbamoyl]anilino]-1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 90750997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).