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

C30H41N9O3 — CID 59605669

IUPAC2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCOCC4)nc4ccccc43)nc21
InChIInChI=1S/C30H41N9O3/c1-30(2,40)21-8-10-36(11-9-21)20-24-32-25-26(35(24)3)33-28(34-27(25)37-12-16-41-17-13-37)39-23-7-5-4-6-22(23)31-29(39)38-14-18-42-19-15-38/h4-7,21,40H,8-20H2,1-3H3
InChIKeyOPUFPYCKVQZHOP-UHFFFAOYSA-N
MW575.72 g/mol
LogP2.36
Rot. Bonds6

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

2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605669) has the molecular formula C30H41N9O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-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-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605669
Molecular FormulaC30H41N9O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC Name2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCOCC4)nc4ccccc43)nc21
InChIInChI=1S/C30H41N9O3/c1-30(2,40)21-8-10-36(11-9-21)20-24-32-25-26(35(24)3)33-28(34-27(25)37-12-16-41-17-13-37)39-23-7-5-4-6-22(23)31-29(39)38-14-18-42-19-15-38/h4-7,21,40H,8-20H2,1-3H3
InChIKeyOPUFPYCKVQZHOP-UHFFFAOYSA-N
XLogP2.36
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-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-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605669) is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-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-morpholin-4-ylbenzimidazol-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-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCOCC4)nc4ccccc43)nc21.
What is the InChIKey of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is OPUFPYCKVQZHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O3/c1-30(2,40)21-8-10-36(11-9-21)20-24-32-25-26(35(24)3)33-28(34-27(25)37-12-16-41-17-13-37)39-23-7-5-4-6-22(23)31-29(39)38-14-18-42-19-15-38/h4-7,21,40H,8-20H2,1-3H3.
What are the key properties of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 575.72 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-morpholin-4-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).