methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate

C50H48N16O4 — CID 145016272

IUPACmethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nc(CCc4ccc(NC(=O)Nc5ccc(Nc6nccc(Nc7cc(C8CC8)[nH]n7)n6)cc5)cc4)cc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1
InChIInChI=1S/C50H48N16O4/c1-70-46(67)32-9-14-36(15-10-32)56-50(69)58-38-22-18-34(19-23-38)53-48-54-39(26-43(62-48)60-45-28-41(64-66-45)31-7-8-31)13-4-29-2-11-35(12-3-29)55-49(68)57-37-20-16-33(17-21-37)52-47-51-25-24-42(61-47)59-44-27-40(63-65-44)30-5-6-30/h2-3,9-12,14-28,30-31H,4-8,13H2,1H3,(H2,55,57,68)(H2,56,58,69)(H3,51,52,59,61,63,65)(H3,53,54,60,62,64,66)
InChIKeyGACQDNPOYVLDAI-UHFFFAOYSA-N
MW937.04 g/mol
LogP10.30
Rot. Bonds18

About methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate

methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (PubChem CID 145016272) has the molecular formula C50H48N16O4 and a molecular weight of 937.04 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
PubChem CID145016272
Molecular FormulaC50H48N16O4
Molecular Weight937.04 g/mol
Exact Mass936.40
IUPAC Namemethyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nc(CCc4ccc(NC(=O)Nc5ccc(Nc6nccc(Nc7cc(C8CC8)[nH]n7)n6)cc5)cc4)cc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1
InChIInChI=1S/C50H48N16O4/c1-70-46(67)32-9-14-36(15-10-32)56-50(69)58-38-22-18-34(19-23-38)53-48-54-39(26-43(62-48)60-45-28-41(64-66-45)31-7-8-31)13-4-29-2-11-35(12-3-29)55-49(68)57-37-20-16-33(17-21-37)52-47-51-25-24-42(61-47)59-44-27-40(63-65-44)30-5-6-30/h2-3,9-12,14-28,30-31H,4-8,13H2,1H3,(H2,55,57,68)(H2,56,58,69)(H3,51,52,59,61,63,65)(H3,53,54,60,62,64,66)
InChIKeyGACQDNPOYVLDAI-UHFFFAOYSA-N
XLogP10.30
TPSA265.60 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500937.04
LogP ≤ 510.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
Methyl 3-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
CID 117078675
Ethyl 4-[3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-4-pyridinyl]-4-phenylpyrazol-1-yl]benzoate
CID 117078799
methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536214
Methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
CID 59198964
methyl 4-(8-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)benzoate
CID 59199019
Methyl 4-[[8-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
CID 59199021
Methyl 4-[[8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
CID 59199111
4-[4-(3-pyridin-2-yl-1-trityl-1H-pyrazol-4-yl)-pyridin-2-ylamino]-benzoic acid methyl ester
CID 60089633
methyl 3-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
CID 118888854
methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate
CID 118888866
methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate
CID 137379433

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate (CID 145016272) is methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(Nc3nc(CCc4ccc(NC(=O)Nc5ccc(Nc6nccc(Nc7cc(C8CC8)[nH]n7)n6)cc5)cc4)cc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
The InChIKey is GACQDNPOYVLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N16O4/c1-70-46(67)32-9-14-36(15-10-32)56-50(69)58-38-22-18-34(19-23-38)53-48-54-39(26-43(62-48)60-45-28-41(64-66-45)31-7-8-31)13-4-29-2-11-35(12-3-29)55-49(68)57-37-20-16-33(17-21-37)52-47-51-25-24-42(61-47)59-44-27-40(63-65-44)30-5-6-30/h2-3,9-12,14-28,30-31H,4-8,13H2,1H3,(H2,55,57,68)(H2,56,58,69)(H3,51,52,59,61,63,65)(H3,53,54,60,62,64,66).
What are the key properties of methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate?
methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate has a molecular weight of 937.04 g/mol, XLogP of 10.30, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-[4-[[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamoylamino]phenyl]ethyl]pyrimidin-2-yl]amino]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 145016272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).