2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C28H38N8O3 — CID 59605723

IUPAC2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCOCc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12
InChIInChI=1S/C28H38N8O3/c1-28(2,37)19-9-11-34(12-10-19)17-23-29-24-25(33(23)3)30-27(31-26(24)35-13-15-39-16-14-35)36-22-8-6-5-7-20(22)21(32-36)18-38-4/h5-8,19,37H,9-18H2,1-4H3
InChIKeyBDLPWSHTTCMKIZ-UHFFFAOYSA-N
MW534.67 g/mol
LogP2.67
Rot. Bonds7

About 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605723) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605723
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCOCc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12
InChIInChI=1S/C28H38N8O3/c1-28(2,37)19-9-11-34(12-10-19)17-23-29-24-25(33(23)3)30-27(31-26(24)35-13-15-39-16-14-35)36-22-8-6-5-7-20(22)21(32-36)18-38-4/h5-8,19,37H,9-18H2,1-4H3
InChIKeyBDLPWSHTTCMKIZ-UHFFFAOYSA-N
XLogP2.67
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605723) is 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is COCc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12.
What is the InChIKey of 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is BDLPWSHTTCMKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-28(2,37)19-9-11-34(12-10-19)17-23-29-24-25(33(23)3)30-27(31-26(24)35-13-15-39-16-14-35)36-22-8-6-5-7-20(22)21(32-36)18-38-4/h5-8,19,37H,9-18H2,1-4H3.
What are the key properties of 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 534.67 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[3-(methoxymethyl)indazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).