tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H35ClN6O5 — CID 123376485

About tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123376485) has the molecular formula C26H35ClN6O5 and a molecular weight of 547.06 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 123376485
• Molecular Formula: C26H35ClN6O5
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.24
• IUPAC Name: tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCc1nn(Cc2ncc(C)c(OC)c2C)c2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c12
• InChI: InChI=1S/C26H35ClN6O5/c1-11-16-18-20(27)29-22(33(23(34)37-25(4,5)6)24(35)38-26(7,8)9)30-21(18)32(31-16)13-17-15(3)19(36-10)14(2)12-28-17/h12H,11,13H2,1-10H3
• InChIKey: QZCDKTKTQWYWGU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 121.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123376485) is tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCc1nn(Cc2ncc(C)c(OC)c2C)c2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c12.

What is the InChIKey of tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is QZCDKTKTQWYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O5/c1-11-16-18-20(27)29-22(33(23(34)37-25(4,5)6)24(35)38-26(7,8)9)30-21(18)32(31-16)13-17-15(3)19(36-10)14(2)12-28-17/h12H,11,13H2,1-10H3.

What are the key properties of tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 547.06 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123376485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).