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

C45H43N19O4 — CID 91564939

IUPAC1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea
SMILESCc1ccn(-c2nc(-c3ccc(N(C(=O)Nc4cccnc4)N(C(=O)Nc4cncnc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C45H43N19O4/c1-30-13-16-61(57-30)42-53-38(51-40(55-42)59-18-22-67-23-19-59)32-5-9-36(10-6-32)63(44(65)49-34-4-3-15-46-26-34)64(45(66)50-35-27-47-29-48-28-35)37-11-7-33(8-12-37)39-52-41(60-20-24-68-25-21-60)56-43(54-39)62-17-14-31(2)58-62/h3-17,26-29H,18-25H2,1-2H3,(H,49,65)(H,50,66)
InChIKeyXKNGKNFWDSOYJK-UHFFFAOYSA-N
MW913.97 g/mol
LogP4.93
Rot. Bonds10

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

1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea (PubChem CID 91564939) has the molecular formula C45H43N19O4 and a molecular weight of 913.97 g/mol. Its IUPAC name is 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea
PubChem CID91564939
Molecular FormulaC45H43N19O4
Molecular Weight913.97 g/mol
Exact Mass913.37
IUPAC Name1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea
SMILESCc1ccn(-c2nc(-c3ccc(N(C(=O)Nc4cccnc4)N(C(=O)Nc4cncnc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C45H43N19O4/c1-30-13-16-61(57-30)42-53-38(51-40(55-42)59-18-22-67-23-19-59)32-5-9-36(10-6-32)63(44(65)49-34-4-3-15-46-26-34)64(45(66)50-35-27-47-29-48-28-35)37-11-7-33(8-12-37)39-52-41(60-20-24-68-25-21-60)56-43(54-39)62-17-14-31(2)58-62/h3-17,26-29H,18-25H2,1-2H3,(H,49,65)(H,50,66)
InChIKeyXKNGKNFWDSOYJK-UHFFFAOYSA-N
XLogP4.93
TPSA241.27 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.97
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-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
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Pyrazolo pyrimidine, 25
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Pyrazolo pyrimidine, 27
CID 44233641
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
Wye-687
CID 25229450
Pyrazolo pyrimidine, 7
CID 44232914
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
US9266891, III-19
CID 90161075
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-pyridin-3-ylurea
CID 135909514
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea?
The IUPAC name of 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea (CID 91564939) is 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea is Cc1ccn(-c2nc(-c3ccc(N(C(=O)Nc4cccnc4)N(C(=O)Nc4cncnc4)c4ccc(-c5nc(N6CCOCC6)nc(-n6ccc(C)n6)n5)cc4)cc3)nc(N3CCOCC3)n2)n1.
What is the InChIKey of 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea?
The InChIKey is XKNGKNFWDSOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N19O4/c1-30-13-16-61(57-30)42-53-38(51-40(55-42)59-18-22-67-23-19-59)32-5-9-36(10-6-32)63(44(65)49-34-4-3-15-46-26-34)64(45(66)50-35-27-47-29-48-28-35)37-11-7-33(8-12-37)39-52-41(60-20-24-68-25-21-60)56-43(54-39)62-17-14-31(2)58-62/h3-17,26-29H,18-25H2,1-2H3,(H,49,65)(H,50,66).
What are the key properties of 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea?
1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea has a molecular weight of 913.97 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-1-[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(pyridin-3-ylcarbamoyl)anilino]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 91564939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).