methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C29H42N8O4 — CID 175331911

About methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 175331911) has the molecular formula C29H42N8O4 and a molecular weight of 566.71 g/mol. Its IUPAC name is methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
• PubChem CID: 175331911
• Molecular Formula: C29H42N8O4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.33
• IUPAC Name: methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
• SMILES: CCCC(CCO)Nc1nc(NC(=O)OC)nc2cnn(Cc3ccc(C4CCN(C5CCOCC5)CC4)nc3)c12
• InChI: InChI=1S/C29H42N8O4/c1-3-4-22(9-14-38)32-27-26-25(33-28(34-27)35-29(39)40-2)18-31-37(26)19-20-5-6-24(30-17-20)21-7-12-36(13-8-21)23-10-15-41-16-11-23/h5-6,17-18,21-23,38H,3-4,7-16,19H2,1-2H3,(H2,32,33,34,35,39)
• InChIKey: AONZCKYPDGTPSV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The IUPAC name of methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 175331911) is methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

What is the SMILES notation for methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The canonical SMILES for methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is CCCC(CCO)Nc1nc(NC(=O)OC)nc2cnn(Cc3ccc(C4CCN(C5CCOCC5)CC4)nc3)c12.

What is the InChIKey of methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

The InChIKey is AONZCKYPDGTPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O4/c1-3-4-22(9-14-38)32-27-26-25(33-28(34-27)35-29(39)40-2)18-31-37(26)19-20-5-6-24(30-17-20)21-7-12-36(13-8-21)23-10-15-41-16-11-23/h5-6,17-18,21-23,38H,3-4,7-16,19H2,1-2H3,(H2,32,33,34,35,39).

What are the key properties of methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?

methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 566.71 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-(1-hydroxyhexan-3-ylamino)-1-[[6-[1-(oxan-4-yl)piperidin-4-yl]-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 175331911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).