(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

C34H39N13O2S — CID 144603483

About (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 144603483) has the molecular formula C34H39N13O2S and a molecular weight of 693.84 g/mol. Its IUPAC name is (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

• Compound Name: (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• PubChem CID: 144603483
• Molecular Formula: C34H39N13O2S
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.31
• IUPAC Name: (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• SMILES: Cc1cc(CNc2nc(N)nc3c(CCCC[C@@H](CCO)Nc4nc(N)nc5ccn(Cc6cscn6)c45)cn(Cc4ccccn4)c23)no1
• InChI: InChI=1S/C34H39N13O2S/c1-21-14-25(45-49-21)15-38-31-30-28(42-34(36)43-31)22(16-47(30)17-24-8-4-5-11-37-24)6-2-3-7-23(10-13-48)40-32-29-27(41-33(35)44-32)9-12-46(29)18-26-19-50-20-39-26/h4-5,8-9,11-12,14,16,19-20,23,48H,2-3,6-7,10,13,15,17-18H2,1H3,(H3,35,40,41,44)(H3,36,38,42,43)/t23-/m0/s1
• InChIKey: KRMKNHKNWARHBZ-QHCPKHFHSA-N
• XLogP: 4.77
• TPSA: 209.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The IUPAC name of (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (CID 144603483) is (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

What is the SMILES notation for (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The canonical SMILES for (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is Cc1cc(CNc2nc(N)nc3c(CCCC[C@@H](CCO)Nc4nc(N)nc5ccn(Cc6cscn6)c45)cn(Cc4ccccn4)c23)no1.

What is the InChIKey of (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The InChIKey is KRMKNHKNWARHBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H39N13O2S/c1-21-14-25(45-49-21)15-38-31-30-28(42-34(36)43-31)22(16-47(30)17-24-8-4-5-11-37-24)6-2-3-7-23(10-13-48)40-32-29-27(41-33(35)44-32)9-12-46(29)18-26-19-50-20-39-26/h4-5,8-9,11-12,14,16,19-20,23,48H,2-3,6-7,10,13,15,17-18H2,1H3,(H3,35,40,41,44)(H3,36,38,42,43)/t23-/m0/s1.

What are the key properties of (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 693.84 g/mol, XLogP of 4.77, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 144603483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).