1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea

C51H52IN13O4 — CID 90986683

IUPAC1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCC(C)c1nc(-c2ccc(NC(=O)N(c3ccc(I)cc3)N(C(=O)Nc3ccc(-c4ccncc4)cc3)c3ccc(-c4nc(C(C)C)nc(N5CCOCC5)n4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C51H52IN13O4/c1-33(2)44-56-46(60-48(58-44)62-25-29-68-30-26-62)37-7-15-41(16-8-37)55-51(67)65(43-19-11-39(52)12-20-43)64(50(66)54-40-13-5-35(6-14-40)36-21-23-53-24-22-36)42-17-9-38(10-18-42)47-57-45(34(3)4)59-49(61-47)63-27-31-69-32-28-63/h5-24,33-34H,25-32H2,1-4H3,(H,54,66)(H,55,67)
InChIKeyIAANQRXFPZHBSY-UHFFFAOYSA-N
MW1037.97 g/mol
LogP9.67
Rot. Bonds11

About 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea

1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea (PubChem CID 90986683) has the molecular formula C51H52IN13O4 and a molecular weight of 1037.97 g/mol. Its IUPAC name is 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea
PubChem CID90986683
Molecular FormulaC51H52IN13O4
Molecular Weight1037.97 g/mol
Exact Mass1037.33
IUPAC Name1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCC(C)c1nc(-c2ccc(NC(=O)N(c3ccc(I)cc3)N(C(=O)Nc3ccc(-c4ccncc4)cc3)c3ccc(-c4nc(C(C)C)nc(N5CCOCC5)n4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C51H52IN13O4/c1-33(2)44-56-46(60-48(58-44)62-25-29-68-30-26-62)37-7-15-41(16-8-37)55-51(67)65(43-19-11-39(52)12-20-43)64(50(66)54-40-13-5-35(6-14-40)36-21-23-53-24-22-36)42-17-9-38(10-18-42)47-57-45(34(3)4)59-49(61-47)63-27-31-69-32-28-63/h5-24,33-34H,25-32H2,1-4H3,(H,54,66)(H,55,67)
InChIKeyIAANQRXFPZHBSY-UHFFFAOYSA-N
XLogP9.67
TPSA179.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.97
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea?
The IUPAC name of 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea (CID 90986683) is 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea.
What is the SMILES notation for 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea?
The canonical SMILES for 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea is CC(C)c1nc(-c2ccc(NC(=O)N(c3ccc(I)cc3)N(C(=O)Nc3ccc(-c4ccncc4)cc3)c3ccc(-c4nc(C(C)C)nc(N5CCOCC5)n4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea?
The InChIKey is IAANQRXFPZHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52IN13O4/c1-33(2)44-56-46(60-48(58-44)62-25-29-68-30-26-62)37-7-15-41(16-8-37)55-51(67)65(43-19-11-39(52)12-20-43)64(50(66)54-40-13-5-35(6-14-40)36-21-23-53-24-22-36)42-17-9-38(10-18-42)47-57-45(34(3)4)59-49(61-47)63-27-31-69-32-28-63/h5-24,33-34H,25-32H2,1-4H3,(H,54,66)(H,55,67).
What are the key properties of 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea?
1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea has a molecular weight of 1037.97 g/mol, XLogP of 9.67, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-iodo-N-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoyl]anilino]-1-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 90986683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).