1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea

C44H40N18O4 — CID 91018501

IUPAC1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N(c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1
InChIInChI=1S/C44H40N18O4/c63-43(49-33-13-18-45-19-14-33)61(35-9-5-31(6-10-35)37-51-39(57-22-26-65-27-23-57)55-41(53-37)59-20-2-16-47-59)62(44(64)50-34-4-1-15-46-30-34)36-11-7-32(8-12-36)38-52-40(58-24-28-66-29-25-58)56-42(54-38)60-21-3-17-48-60/h1-21,30H,22-29H2,(H,50,64)(H,45,49,63)
InChIKeyBGDQXGBCXFMSKC-UHFFFAOYSA-N
MW884.93 g/mol
LogP4.92
Rot. Bonds10

About 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea

1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea (PubChem CID 91018501) has the molecular formula C44H40N18O4 and a molecular weight of 884.93 g/mol. Its IUPAC name is 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea
PubChem CID91018501
Molecular FormulaC44H40N18O4
Molecular Weight884.93 g/mol
Exact Mass884.35
IUPAC Name1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N(c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1
InChIInChI=1S/C44H40N18O4/c63-43(49-33-13-18-45-19-14-33)61(35-9-5-31(6-10-35)37-51-39(57-22-26-65-27-23-57)55-41(53-37)59-20-2-16-47-59)62(44(64)50-34-4-1-15-46-30-34)36-11-7-32(8-12-36)38-52-40(58-24-28-66-29-25-58)56-42(54-38)60-21-3-17-48-60/h1-21,30H,22-29H2,(H,50,64)(H,45,49,63)
InChIKeyBGDQXGBCXFMSKC-UHFFFAOYSA-N
XLogP4.92
TPSA228.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea with MolForge

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Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Wye-687
CID 25229450
Pyrazolo pyrimidine, 7
CID 44232914
Pyrazolo pyrimidine, 12
CID 44232917
5-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-1,3-dihydro-benzoimidazol-2-one
CID 44520817
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-pyridin-3-ylurea
CID 25195682
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-ethylurea
CID 25197240
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 25261230

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea (CID 91018501) is 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)N(c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1)N(C(=O)Nc1cccnc1)c1ccc(-c2nc(N3CCOCC3)nc(-n3cccn3)n2)cc1.
What is the InChIKey of 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea?
The InChIKey is BGDQXGBCXFMSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N18O4/c63-43(49-33-13-18-45-19-14-33)61(35-9-5-31(6-10-35)37-51-39(57-22-26-65-27-23-57)55-41(53-37)59-20-2-16-47-59)62(44(64)50-34-4-1-15-46-30-34)36-11-7-32(8-12-36)38-52-40(58-24-28-66-29-25-58)56-42(54-38)60-21-3-17-48-60/h1-21,30H,22-29H2,(H,50,64)(H,45,49,63).
What are the key properties of 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea?
1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea has a molecular weight of 884.93 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyridin-4-ylurea is sourced from PubChem (CID 91018501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).