trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C37H42N16O2S2 — CID 145257134

About trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 145257134) has the molecular formula C37H42N16O2S2 and a molecular weight of 806.99 g/mol. Its IUPAC name is trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 145257134
• Molecular Formula: C37H42N16O2S2
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.31
• IUPAC Name: trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: Cc1cc(Nc2nc(N[C@@H]3CC[C@@H](O)C(N(c4nc(NCCCO)c5c(ccn5-c5cnn(C)c5)n4)c4cc(C)ns4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/C37H42N16O2S2/c1-21-14-30(56-47-21)44-36-42-26-8-11-52(25-18-40-50(4)20-25)33(26)35(45-36)41-23-6-7-29(55)28(16-23)53(31-15-22(2)48-57-31)37-43-27-9-12-51(24-17-39-49(3)19-24)32(27)34(46-37)38-10-5-13-54/h8-9,11-12,14-15,17-20,23,28-29,54-55H,5-7,10,13,16H2,1-4H3,(H,38,43,46)(H2,41,42,44,45)/t23-,28?,29-/m1/s1
• InChIKey: SOKUWPZCKPOFCM-RINCMCMDSA-N
• XLogP: 5.22
• TPSA: 202.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 145257134) is trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Nc2nc(N[C@@H]3CC[C@@H](O)C(N(c4nc(NCCCO)c5c(ccn5-c5cnn(C)c5)n4)c4cc(C)ns4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

What is the InChIKey of trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is SOKUWPZCKPOFCM-RINCMCMDSA-N. The full InChI is InChI=1S/C37H42N16O2S2/c1-21-14-30(56-47-21)44-36-42-26-8-11-52(25-18-40-50(4)20-25)33(26)35(45-36)41-23-6-7-29(55)28(16-23)53(31-15-22(2)48-57-31)37-43-27-9-12-51(24-17-39-49(3)19-24)32(27)34(46-37)38-10-5-13-54/h8-9,11-12,14-15,17-20,23,28-29,54-55H,5-7,10,13,16H2,1-4H3,(H,38,43,46)(H2,41,42,44,45)/t23-,28?,29-/m1/s1.

What are the key properties of trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 806.99 g/mol, XLogP of 5.22, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,4R)-2-[[4-(3-hydroxypropylamino)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]-4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 145257134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).