methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate

C25H24N8O3 — CID 118888866

IUPACmethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1
InChIInChI=1S/C25H24N8O3/c1-36-23(34)16-4-6-18(7-5-16)28-25(35)29-19-10-8-17(9-11-19)27-24-26-13-12-21(31-24)30-22-14-20(32-33-22)15-2-3-15/h4-15H,2-3H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33)
InChIKeyWSCFXNWPCNYAIT-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.99
Rot. Bonds8

About methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate

methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (PubChem CID 118888866) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
PubChem CID118888866
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1
InChIInChI=1S/C25H24N8O3/c1-36-23(34)16-4-6-18(7-5-16)28-25(35)29-19-10-8-17(9-11-19)27-24-26-13-12-21(31-24)30-22-14-20(32-33-22)15-2-3-15/h4-15H,2-3H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33)
InChIKeyWSCFXNWPCNYAIT-UHFFFAOYSA-N
XLogP4.99
TPSA145.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (CID 118888866) is methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The InChIKey is WSCFXNWPCNYAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-36-23(34)16-4-6-18(7-5-16)28-25(35)29-19-10-8-17(9-11-19)27-24-26-13-12-21(31-24)30-22-14-20(32-33-22)15-2-3-15/h4-15H,2-3H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33).
What are the key properties of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate has a molecular weight of 484.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 118888866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).