2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol

C29H39N7O3 — CID 140863818

IUPAC2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2cc(OC)ccc2n1-c1cc(N2CCOCC2)n2nc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIInChI=1S/C29H39N7O3/c1-5-25-30-23-17-22(38-4)6-7-24(23)35(25)26-18-28(34-12-14-39-15-13-34)36-27(31-26)16-21(32-36)19-33-10-8-20(9-11-33)29(2,3)37/h6-7,16-18,20,37H,5,8-15,19H2,1-4H3
InChIKeyCULKOSYPGAITGY-UHFFFAOYSA-N
MW533.68 g/mol
LogP3.46
Rot. Bonds7

About 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 140863818) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID140863818
Molecular FormulaC29H39N7O3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC Name2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCc1nc2cc(OC)ccc2n1-c1cc(N2CCOCC2)n2nc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIInChI=1S/C29H39N7O3/c1-5-25-30-23-17-22(38-4)6-7-24(23)35(25)26-18-28(34-12-14-39-15-13-34)36-27(31-26)16-21(32-36)19-33-10-8-20(9-11-33)29(2,3)37/h6-7,16-18,20,37H,5,8-15,19H2,1-4H3
InChIKeyCULKOSYPGAITGY-UHFFFAOYSA-N
XLogP3.46
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol (CID 140863818) is 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol is CCc1nc2cc(OC)ccc2n1-c1cc(N2CCOCC2)n2nc(CN3CCC(C(C)(C)O)CC3)cc2n1.
What is the InChIKey of 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is CULKOSYPGAITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-5-25-30-23-17-22(38-4)6-7-24(23)35(25)26-18-28(34-12-14-39-15-13-34)36-27(31-26)16-21(32-36)19-33-10-8-20(9-11-33)29(2,3)37/h6-7,16-18,20,37H,5,8-15,19H2,1-4H3.
What are the key properties of 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 533.68 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 140863818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).