1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea

C52H56N10O3S2 — CID 123303573

About 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea

1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 123303573) has the molecular formula C52H56N10O3S2 and a molecular weight of 933.22 g/mol. Its IUPAC name is 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 123303573
• Molecular Formula: C52H56N10O3S2
• Molecular Weight: 933.22 g/mol
• Exact Mass: 932.40
• IUPAC Name: 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea
• SMILES: CC1=CN=C(N)CC1c1nc(C)sc1-c1cccc(NC(O)Nc2ccc(C)c(C(CO)Nc3cc(-c4nc(C(C)(C)C)sc4-c4cccc(NC(=O)Nc5ccc(C)cc5)c4)ccn3)c2)c1
• InChI: InChI=1S/C52H56N10O3S2/c1-29-14-17-36(18-15-29)57-50(64)58-37-12-8-10-34(22-37)47-45(62-49(67-47)52(5,6)7)33-20-21-54-44(24-33)61-42(28-63)40-25-39(19-16-30(40)2)60-51(65)59-38-13-9-11-35(23-38)48-46(56-32(4)66-48)41-26-43(53)55-27-31(41)3/h8-25,27,41-42,51,59-60,63,65H,26,28H2,1-7H3,(H2,53,55)(H,54,61)(H2,57,58,64)
• InChIKey: RVZSEYVKHNIUSQ-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 194.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.22
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea (CID 123303573) is 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea is CC1=CN=C(N)CC1c1nc(C)sc1-c1cccc(NC(O)Nc2ccc(C)c(C(CO)Nc3cc(-c4nc(C(C)(C)C)sc4-c4cccc(NC(=O)Nc5ccc(C)cc5)c4)ccn3)c2)c1.

What is the InChIKey of 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is RVZSEYVKHNIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N10O3S2/c1-29-14-17-36(18-15-29)57-50(64)58-37-12-8-10-34(22-37)47-45(62-49(67-47)52(5,6)7)33-20-21-54-44(24-33)61-42(28-63)40-25-39(19-16-30(40)2)60-51(65)59-38-13-9-11-35(23-38)48-46(56-32(4)66-48)41-26-43(53)55-27-31(41)3/h8-25,27,41-42,51,59-60,63,65H,26,28H2,1-7H3,(H2,53,55)(H,54,61)(H2,57,58,64).

What are the key properties of 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea?

1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 933.22 g/mol, XLogP of 11.56, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[[1-[5-[[[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]anilino]-hydroxymethyl]amino]-2-methylphenyl]-2-hydroxyethyl]amino]-4-pyridinyl]-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 123303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).