1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea

C50H50N10O3S2 — CID 88948667

About 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea

1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea (PubChem CID 88948667) has the molecular formula C50H50N10O3S2 and a molecular weight of 903.15 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea
• PubChem CID: 88948667
• Molecular Formula: C50H50N10O3S2
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.35
• IUPAC Name: 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea
• SMILES: Cc1nc(-c2ccnc(N)c2)c(-c2cccc(NC(=O)Nc3ccc(OCCNc4cc(-c5nc(C(C)(C)C)sc5-c5cccc(NC(=O)NC6=CCC(C)C=C6)c5)ccn4)cc3)c2)s1
• InChI: InChI=1S/C50H50N10O3S2/c1-30-12-14-36(15-13-30)56-48(61)59-39-11-7-9-35(27-39)46-44(60-47(65-46)50(3,4)5)33-21-23-53-42(29-33)54-24-25-63-40-18-16-37(17-19-40)57-49(62)58-38-10-6-8-34(26-38)45-43(55-31(2)64-45)32-20-22-52-41(51)28-32/h6-12,14-23,26-30H,13,24-25H2,1-5H3,(H2,51,52)(H,53,54)(H2,56,59,61)(H2,57,58,62)
• InChIKey: HCZSFVMYUDKFPM-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 181.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea?

The IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea (CID 88948667) is 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea.

What is the SMILES notation for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea?

The canonical SMILES for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea is Cc1nc(-c2ccnc(N)c2)c(-c2cccc(NC(=O)Nc3ccc(OCCNc4cc(-c5nc(C(C)(C)C)sc5-c5cccc(NC(=O)NC6=CCC(C)C=C6)c5)ccn4)cc3)c2)s1.

What is the InChIKey of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea?

The InChIKey is HCZSFVMYUDKFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N10O3S2/c1-30-12-14-36(15-13-30)56-48(61)59-39-11-7-9-35(27-39)46-44(60-47(65-46)50(3,4)5)33-21-23-53-42(29-33)54-24-25-63-40-18-16-37(17-19-40)57-49(62)58-38-10-6-8-34(26-38)45-43(55-31(2)64-45)32-20-22-52-41(51)28-32/h6-12,14-23,26-30H,13,24-25H2,1-5H3,(H2,51,52)(H,53,54)(H2,56,59,61)(H2,57,58,62).

What are the key properties of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea?

1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea has a molecular weight of 903.15 g/mol, XLogP of 11.98, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylcyclohexa-1,5-dien-1-yl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxy]phenyl]urea is sourced from PubChem (CID 88948667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).