2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C30H40N8O3 — CID 59605243

IUPAC2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CCCO4)nc4ccccc43)nc21
InChIInChI=1S/C30H40N8O3/c1-30(2,39)20-10-12-36(13-11-20)19-24-32-25-27(35(24)3)33-29(34-28(25)37-14-17-40-18-15-37)38-22-8-5-4-7-21(22)31-26(38)23-9-6-16-41-23/h4-5,7-8,20,23,39H,6,9-19H2,1-3H3
InChIKeyFJJMPVCDEUSYIP-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.37
Rot. Bonds6

About 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605243) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605243
Molecular FormulaC30H40N8O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC Name2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CCCO4)nc4ccccc43)nc21
InChIInChI=1S/C30H40N8O3/c1-30(2,39)20-10-12-36(13-11-20)19-24-32-25-27(35(24)3)33-29(34-28(25)37-14-17-40-18-15-37)38-22-8-5-4-7-21(22)31-26(38)23-9-6-16-41-23/h4-5,7-8,20,23,39H,6,9-19H2,1-3H3
InChIKeyFJJMPVCDEUSYIP-UHFFFAOYSA-N
XLogP3.37
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605243) is 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CCCO4)nc4ccccc43)nc21.
What is the InChIKey of 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is FJJMPVCDEUSYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-30(2,39)20-10-12-36(13-11-20)19-24-32-25-27(35(24)3)33-29(34-28(25)37-14-17-40-18-15-37)38-22-8-5-4-7-21(22)31-26(38)23-9-6-16-41-23/h4-5,7-8,20,23,39H,6,9-19H2,1-3H3.
What are the key properties of 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 560.70 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[9-methyl-6-morpholin-4-yl-2-[2-(oxolan-2-yl)benzimidazol-1-yl]purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).