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

C25H24N8O3 — CID 118888854

IUPACmethyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C25H24N8O3/c1-36-23(34)16-3-2-4-19(13-16)29-25(35)28-18-9-7-17(8-10-18)27-24-26-12-11-21(31-24)30-22-14-20(32-33-22)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33)
InChIKeyCAGOPSXNPYYJEU-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.99
Rot. Bonds8

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

methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (PubChem CID 118888854) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
PubChem CID118888854
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C25H24N8O3/c1-36-23(34)16-3-2-4-19(13-16)29-25(35)28-18-9-7-17(8-10-18)27-24-26-12-11-21(31-24)30-22-14-20(32-33-22)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33)
InChIKeyCAGOPSXNPYYJEU-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 3-[[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 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (CID 118888854) is methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The InChIKey is CAGOPSXNPYYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-36-23(34)16-3-2-4-19(13-16)29-25(35)28-18-9-7-17(8-10-18)27-24-26-12-11-21(31-24)30-22-14-20(32-33-22)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H2,28,29,35)(H3,26,27,30,31,32,33).
What are the key properties of methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
methyl 3-[[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 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 118888854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).