2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide

C27H35N11O2 — CID 167444203

IUPAC2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide
SMILESCOCCn1cc(Nc2ncc3c(Nc4cc(NC(=O)CN5CCCC56CCC6)cnc4C)nn(C)c3n2)cn1
InChIInChI=1S/C27H35N11O2/c1-18-22(12-19(13-28-18)31-23(39)17-37-9-5-8-27(37)6-4-7-27)33-24-21-15-29-26(34-25(21)36(2)35-24)32-20-14-30-38(16-20)10-11-40-3/h12-16H,4-11,17H2,1-3H3,(H,31,39)(H,33,35)(H,29,32,34)
InChIKeyNTKNQQODYVNNAU-UHFFFAOYSA-N
MW545.65 g/mol
LogP3.35
Rot. Bonds10

About 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide

2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide (PubChem CID 167444203) has the molecular formula C27H35N11O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide
PubChem CID167444203
Molecular FormulaC27H35N11O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide
SMILESCOCCn1cc(Nc2ncc3c(Nc4cc(NC(=O)CN5CCCC56CCC6)cnc4C)nn(C)c3n2)cn1
InChIInChI=1S/C27H35N11O2/c1-18-22(12-19(13-28-18)31-23(39)17-37-9-5-8-27(37)6-4-7-27)33-24-21-15-29-26(34-25(21)36(2)35-24)32-20-14-30-38(16-20)10-11-40-3/h12-16H,4-11,17H2,1-3H3,(H,31,39)(H,33,35)(H,29,32,34)
InChIKeyNTKNQQODYVNNAU-UHFFFAOYSA-N
XLogP3.35
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide?
The IUPAC name of 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide (CID 167444203) is 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide?
The canonical SMILES for 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide is COCCn1cc(Nc2ncc3c(Nc4cc(NC(=O)CN5CCCC56CCC6)cnc4C)nn(C)c3n2)cn1.
What is the InChIKey of 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide?
The InChIKey is NTKNQQODYVNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N11O2/c1-18-22(12-19(13-28-18)31-23(39)17-37-9-5-8-27(37)6-4-7-27)33-24-21-15-29-26(34-25(21)36(2)35-24)32-20-14-30-38(16-20)10-11-40-3/h12-16H,4-11,17H2,1-3H3,(H,31,39)(H,33,35)(H,29,32,34).
What are the key properties of 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide?
2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide has a molecular weight of 545.65 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[3.4]octan-5-yl)-N-[5-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methyl-3-pyridinyl]acetamide is sourced from PubChem (CID 167444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).