acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C33H44ClN9O4 — CID 171626949

About acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 171626949) has the molecular formula C33H44ClN9O4 and a molecular weight of 666.23 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 171626949
• Molecular Formula: C33H44ClN9O4
• Molecular Weight: 666.23 g/mol
• Exact Mass: 665.32
• IUPAC Name: acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC=O.CN1CCCC(n2cc(-c3nc(Nc4cncc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5=O)c4)ncc3Cl)cn2)C1
• InChI: InChI=1S/C31H40ClN9O3.C2H4O/c1-30(2,3)44-29(43)39-11-7-31(8-12-39)9-13-40(27(31)42)24-14-22(16-33-17-24)36-28-34-18-25(32)26(37-28)21-15-35-41(19-21)23-6-5-10-38(4)20-23;1-2-3/h14-19,23H,5-13,20H2,1-4H3,(H,34,36,37);2H,1H3
• InChIKey: DKXKJCQOERNMNI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 138.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 171626949) is acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC=O.CN1CCCC(n2cc(-c3nc(Nc4cncc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5=O)c4)ncc3Cl)cn2)C1.

What is the InChIKey of acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is DKXKJCQOERNMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN9O3.C2H4O/c1-30(2,3)44-29(43)39-11-7-31(8-12-39)9-13-40(27(31)42)24-14-22(16-33-17-24)36-28-34-18-25(32)26(37-28)21-15-35-41(19-21)23-6-5-10-38(4)20-23;1-2-3/h14-19,23H,5-13,20H2,1-4H3,(H,34,36,37);2H,1H3.

What are the key properties of acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 666.23 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 171626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).