tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate

C25H31ClN6O3 — CID 89371715

About tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate

tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate (PubChem CID 89371715) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate
• PubChem CID: 89371715
• Molecular Formula: C25H31ClN6O3
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.21
• IUPAC Name: tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate
• SMILES: COc1c(C)ncc(Cn2cc(C#CCCCNC(=O)OC(C)(C)C)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C25H31ClN6O3/c1-15-18(12-29-16(2)20(15)34-6)14-32-13-17(19-21(26)30-23(27)31-22(19)32)10-8-7-9-11-28-24(33)35-25(3,4)5/h12-13H,7,9,11,14H2,1-6H3,(H,28,33)(H2,27,30,31)
• InChIKey: MVJCTCDPEUUGPC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate (CID 89371715) is tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate is COc1c(C)ncc(Cn2cc(C#CCCCNC(=O)OC(C)(C)C)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate?

The InChIKey is MVJCTCDPEUUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-15-18(12-29-16(2)20(15)34-6)14-32-13-17(19-21(26)30-23(27)31-22(19)32)10-8-7-9-11-28-24(33)35-25(3,4)5/h12-13H,7,9,11,14H2,1-6H3,(H,28,33)(H2,27,30,31).

What are the key properties of tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate?

tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate has a molecular weight of 499.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]carbamate is sourced from PubChem (CID 89371715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).