(2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol

C40H44Cl2N10O6 — CID 157414340

About (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol

(2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol (PubChem CID 157414340) has the molecular formula C40H44Cl2N10O6 and a molecular weight of 831.76 g/mol. Its IUPAC name is (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol.

Molecular Properties

• Compound Name: (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol
• PubChem CID: 157414340
• Molecular Formula: C40H44Cl2N10O6
• Molecular Weight: 831.76 g/mol
• Exact Mass: 830.28
• IUPAC Name: (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol
• SMILES: COc1c(C)cnc(Cn2cc(C#C[C@@](C)(O)CO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#C[C@](C)(O)CO)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/2C20H22ClN5O3/c2*1-11-7-23-14(12(2)16(11)29-4)9-26-8-13(5-6-20(3,28)10-27)15-17(21)24-19(22)25-18(15)26/h2*7-8,27-28H,9-10H2,1-4H3,(H2,22,24,25)/t2*20-/m10/s1
• InChIKey: BOQXGYIBMJTWQF-ZCLATKBISA-N
• XLogP: 3.66
• TPSA: 238.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol?

The IUPAC name of (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol (CID 157414340) is (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol.

What is the SMILES notation for (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol?

The canonical SMILES for (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol is COc1c(C)cnc(Cn2cc(C#C[C@@](C)(O)CO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#C[C@](C)(O)CO)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol?

The InChIKey is BOQXGYIBMJTWQF-ZCLATKBISA-N. The full InChI is InChI=1S/2C20H22ClN5O3/c2*1-11-7-23-14(12(2)16(11)29-4)9-26-8-13(5-6-20(3,28)10-27)15-17(21)24-19(22)25-18(15)26/h2*7-8,27-28H,9-10H2,1-4H3,(H2,22,24,25)/t2*20-/m10/s1.

What are the key properties of (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol?

(2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol has a molecular weight of 831.76 g/mol, XLogP of 3.66, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol;(2S)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yne-1,2-diol is sourced from PubChem (CID 157414340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).