4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C50H56N14O4S2 — CID 135128274

About 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128274) has the molecular formula C50H56N14O4S2 and a molecular weight of 981.23 g/mol. Its IUPAC name is 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 135128274
• Molecular Formula: C50H56N14O4S2
• Molecular Weight: 981.23 g/mol
• Exact Mass: 980.41
• IUPAC Name: 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Nc3cnn(-c4ccc(N5CCOC(c6cc7nc(Nc8cnn(-c9cccc(N%10CCOCC%10)c9)c8)nc(NC8CCC(O)CC8)c7s6)C5)cc4)c3)nc3ccsc23)CC1
• InChI: InChI=1S/C50H56N14O4S2/c65-39-12-4-31(5-13-39)53-47-45-41(16-23-69-45)57-49(59-47)55-33-26-51-63(28-33)36-10-8-35(9-11-36)62-19-22-68-43(30-62)44-25-42-46(70-44)48(54-32-6-14-40(66)15-7-32)60-50(58-42)56-34-27-52-64(29-34)38-3-1-2-37(24-38)61-17-20-67-21-18-61/h1-3,8-11,16,23-29,31-32,39-40,43,65-66H,4-7,12-15,17-22,30H2,(H2,53,55,57,59)(H2,54,56,58,60)
• InChIKey: QBBRQQLZPUYEIG-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 200.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.23
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128274) is 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cnn(-c4ccc(N5CCOC(c6cc7nc(Nc8cnn(-c9cccc(N%10CCOCC%10)c9)c8)nc(NC8CCC(O)CC8)c7s6)C5)cc4)c3)nc3ccsc23)CC1.

What is the InChIKey of 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is QBBRQQLZPUYEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N14O4S2/c65-39-12-4-31(5-13-39)53-47-45-41(16-23-69-45)57-49(59-47)55-33-26-51-63(28-33)36-10-8-35(9-11-36)62-19-22-68-43(30-62)44-25-42-46(70-44)48(54-32-6-14-40(66)15-7-32)60-50(58-42)56-34-27-52-64(29-34)38-3-1-2-37(24-38)61-17-20-67-21-18-61/h1-3,8-11,16,23-29,31-32,39-40,43,65-66H,4-7,12-15,17-22,30H2,(H2,53,55,57,59)(H2,54,56,58,60).

What are the key properties of 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 981.23 g/mol, XLogP of 8.40, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-[4-[2-[4-[(4-hydroxycyclohexyl)amino]-2-[[1-(3-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-6-yl]morpholin-4-yl]phenyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).