1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

C60H66N20O6 — CID 91026414

IUPAC1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
SMILESCc1ccn(-c2nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C60H66N20O6/c1-40-21-27-77(70-40)57-66-51(64-55(68-57)74-31-35-85-36-32-74)42-5-13-46(14-6-42)62-59(83)80(49-19-11-45(12-20-49)54(82)76-26-23-50(39-76)72(3)4)79(60(84)63-47-15-7-44(8-16-47)53(81)73-29-24-61-25-30-73)48-17-9-43(10-18-48)52-65-56(75-33-37-86-38-34-75)69-58(67-52)78-28-22-41(2)71-78/h5-22,27-28,50,61H,23-26,29-39H2,1-4H3,(H,62,83)(H,63,84)
InChIKeyOCIRYOFXKZBWFE-UHFFFAOYSA-N
MW1163.32 g/mol
LogP5.57
Rot. Bonds13

About 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (PubChem CID 91026414) has the molecular formula C60H66N20O6 and a molecular weight of 1163.32 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
PubChem CID91026414
Molecular FormulaC60H66N20O6
Molecular Weight1163.32 g/mol
Exact Mass1162.55
IUPAC Name1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
SMILESCc1ccn(-c2nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C60H66N20O6/c1-40-21-27-77(70-40)57-66-51(64-55(68-57)74-31-35-85-36-32-74)42-5-13-46(14-6-42)62-59(83)80(49-19-11-45(12-20-49)54(82)76-26-23-50(39-76)72(3)4)79(60(84)63-47-15-7-44(8-16-47)53(81)73-29-24-61-25-30-73)48-17-9-43(10-18-48)52-65-56(75-33-37-86-38-34-75)69-58(67-52)78-28-22-41(2)71-78/h5-22,27-28,50,61H,23-26,29-39H2,1-4H3,(H,62,83)(H,63,84)
InChIKeyOCIRYOFXKZBWFE-UHFFFAOYSA-N
XLogP5.57
TPSA258.49 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.32
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea with MolForge

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Related Compounds

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
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
US9873709, Example 1-293
CID 117950650
US9873709, Example 2-22
CID 121434881
US20240368194, Example 27
CID 167439906
1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420388
1-[4-[3-(Dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 67514352
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 67514354
4-[[2-fluoro-4-[4-morpholin-4-yl-7-(1,3,5-trimethylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67518037
1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 69669438
1-Methyl-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea;1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
CID 87606159
1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 87606160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (CID 91026414) is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is Cc1ccn(-c2nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)N(C(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?
The InChIKey is OCIRYOFXKZBWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N20O6/c1-40-21-27-77(70-40)57-66-51(64-55(68-57)74-31-35-85-36-32-74)42-5-13-46(14-6-42)62-59(83)80(49-19-11-45(12-20-49)54(82)76-26-23-50(39-76)72(3)4)79(60(84)63-47-15-7-44(8-16-47)53(81)73-29-24-61-25-30-73)48-17-9-43(10-18-48)52-65-56(75-33-37-86-38-34-75)69-58(67-52)78-28-22-41(2)71-78/h5-22,27-28,50,61H,23-26,29-39H2,1-4H3,(H,62,83)(H,63,84).
What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?
1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea has a molecular weight of 1163.32 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoyl]anilino]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 91026414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).