4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C25H25N9O3 — CID 66585722

IUPAC4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCc1ccn(-c2nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C25H25N9O3/c1-16-10-11-34(32-16)24-30-22(29-23(31-24)33-12-14-37-15-13-33)18-4-8-20(9-5-18)28-25(36)27-19-6-2-17(3-7-19)21(26)35/h2-11H,12-15H2,1H3,(H2,26,35)(H2,27,28,36)
InChIKeyXHROKJPJUIOJFR-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.61
Rot. Bonds6

About 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 66585722) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
PubChem CID66585722
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCc1ccn(-c2nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C25H25N9O3/c1-16-10-11-34(32-16)24-30-22(29-23(31-24)33-12-14-37-15-13-33)18-4-8-20(9-5-18)28-25(36)27-19-6-2-17(3-7-19)21(26)35/h2-11H,12-15H2,1H3,(H2,26,35)(H2,27,28,36)
InChIKeyXHROKJPJUIOJFR-UHFFFAOYSA-N
XLogP2.61
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 66585720
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-[4-(2-methylimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea
CID 67439593
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
4-[[4-[4-[(4-carbamoylphenyl)carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 91160632
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 66585746
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
CID 44516955

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 66585722) is 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is Cc1ccn(-c2nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n2)n1.
What is the InChIKey of 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
The InChIKey is XHROKJPJUIOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-16-10-11-34(32-16)24-30-22(29-23(31-24)33-12-14-37-15-13-33)18-4-8-20(9-5-18)28-25(36)27-19-6-2-17(3-7-19)21(26)35/h2-11H,12-15H2,1H3,(H2,26,35)(H2,27,28,36).
What are the key properties of 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?
4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 499.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 66585722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).