methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C28H41N9O5 — CID 165370780

About methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 165370780) has the molecular formula C28H41N9O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
• PubChem CID: 165370780
• Molecular Formula: C28H41N9O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.32
• IUPAC Name: methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
• SMILES: CCC[C@@H](CCO)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(CN4C[C@@H]5C[C@H]4CN5CCO)cc3OC)c12
• InChI: InChI=1S/C28H41N9O5/c1-4-5-19(6-8-38)31-26-25-22(32-27(33-26)34-28(40)42-3)13-30-37(25)17-23-24(41-2)10-18(12-29-23)14-36-16-20-11-21(36)15-35(20)7-9-39/h10,12-13,19-21,38-39H,4-9,11,14-17H2,1-3H3,(H2,31,32,33,34,40)/t19-,20-,21-/m0/s1
• InChIKey: RATMPGFJJXRDFG-ACRUOGEOSA-N
• XLogP: 1.67
• TPSA: 163.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 165370780) is methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is CCC[C@@H](CCO)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(CN4C[C@@H]5C[C@H]4CN5CCO)cc3OC)c12.

What is the InChIKey of methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The InChIKey is RATMPGFJJXRDFG-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H41N9O5/c1-4-5-19(6-8-38)31-26-25-22(32-27(33-26)34-28(40)42-3)13-30-37(25)17-23-24(41-2)10-18(12-29-23)14-36-16-20-11-21(36)15-35(20)7-9-39/h10,12-13,19-21,38-39H,4-9,11,14-17H2,1-3H3,(H2,31,32,33,34,40)/t19-,20-,21-/m0/s1.

What are the key properties of methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 1.67, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 165370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).