5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide

C68H76N20O6S6 — CID 135128239

About 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide

5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide (PubChem CID 135128239) has the molecular formula C68H76N20O6S6 and a molecular weight of 1461.89 g/mol. Its IUPAC name is 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide
• PubChem CID: 135128239
• Molecular Formula: C68H76N20O6S6
• Molecular Weight: 1461.89 g/mol
• Exact Mass: 1460.46
• IUPAC Name: 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide
• SMILES: CN1CCC(NC(=O)c2cc(Nc3nc(NC4CCC(C)(O)CC4)c4sc(-c5ccc(NC(=O)c6cc(Nc7nc(NC8CCC(C)(O)CC8)c8sc(-c9ccc(NC(O)c%10cc(Nc%11nc(NC%12CCC(C)(O)CC%12)c%12sccc%12n%11)sn%10)cn9)cc8n7)sn6)cc5)cc4n3)sn2)CC1
• InChI: InChI=1S/C68H76N20O6S6/c1-66(92)20-11-37(12-21-66)70-57-54-43(19-28-95-54)76-63(82-57)79-51-33-48(87-98-51)62(91)75-41-9-10-42(69-34-41)50-30-45-56(97-50)59(72-39-15-24-68(3,94)25-16-39)84-65(78-45)81-52-31-46(85-99-52)60(89)73-36-7-5-35(6-8-36)49-29-44-55(96-49)58(71-38-13-22-67(2,93)23-14-38)83-64(77-44)80-53-32-47(86-100-53)61(90)74-40-17-26-88(4)27-18-40/h5-10,19,28-34,37-40,62,75,91-94H,11-18,20-27H2,1-4H3,(H,73,89)(H,74,90)(H2,70,76,79,82)(H2,71,77,80,83)(H2,72,78,81,84)
• InChIKey: ZNOGDRPPVFFBOY-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 355.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.89
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

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 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide?

The IUPAC name of 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide (CID 135128239) is 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide.

What is the SMILES notation for 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide?

The canonical SMILES for 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide is CN1CCC(NC(=O)c2cc(Nc3nc(NC4CCC(C)(O)CC4)c4sc(-c5ccc(NC(=O)c6cc(Nc7nc(NC8CCC(C)(O)CC8)c8sc(-c9ccc(NC(O)c%10cc(Nc%11nc(NC%12CCC(C)(O)CC%12)c%12sccc%12n%11)sn%10)cn9)cc8n7)sn6)cc5)cc4n3)sn2)CC1.

What is the InChIKey of 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide?

The InChIKey is ZNOGDRPPVFFBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76N20O6S6/c1-66(92)20-11-37(12-21-66)70-57-54-43(19-28-95-54)76-63(82-57)79-51-33-48(87-98-51)62(91)75-41-9-10-42(69-34-41)50-30-45-56(97-50)59(72-39-15-24-68(3,94)25-16-39)84-65(78-45)81-52-31-46(85-99-52)60(89)73-36-7-5-35(6-8-36)49-29-44-55(96-49)58(71-38-13-22-67(2,93)23-14-38)83-64(77-44)80-53-32-47(86-100-53)61(90)74-40-17-26-88(4)27-18-40/h5-10,19,28-34,37-40,62,75,91-94H,11-18,20-27H2,1-4H3,(H,73,89)(H,74,90)(H2,70,76,79,82)(H2,71,77,80,83)(H2,72,78,81,84).

What are the key properties of 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide?

5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide has a molecular weight of 1461.89 g/mol, XLogP of 13.53, 21 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-[[5-[[6-[5-[[hydroxy-[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-pyridinyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-1,2-thiazole-3-carbonyl]amino]phenyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 135128239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).