2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C30H33ClN6O — CID 171627306

About 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 171627306) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 171627306
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: C/C=C(\C=C/CC)c1cccc(-c2nc(Nc3cncc(N4CCC5(CCNCC5)C4=O)c3)ncc2Cl)c1
• InChI: InChI=1S/C30H33ClN6O/c1-3-5-7-21(4-2)22-8-6-9-23(16-22)27-26(31)20-34-29(36-27)35-24-17-25(19-33-18-24)37-15-12-30(28(37)38)10-13-32-14-11-30/h4-9,16-20,32H,3,10-15H2,1-2H3,(H,34,35,36)/b7-5-,21-4+
• InChIKey: QWIKBZSFFQMXNF-HNJAOVACSA-N
• XLogP: 6.41
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 171627306) is 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is C/C=C(\C=C/CC)c1cccc(-c2nc(Nc3cncc(N4CCC5(CCNCC5)C4=O)c3)ncc2Cl)c1.

What is the InChIKey of 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is QWIKBZSFFQMXNF-HNJAOVACSA-N. The full InChI is InChI=1S/C30H33ClN6O/c1-3-5-7-21(4-2)22-8-6-9-23(16-22)27-26(31)20-34-29(36-27)35-24-17-25(19-33-18-24)37-15-12-30(28(37)38)10-13-32-14-11-30/h4-9,16-20,32H,3,10-15H2,1-2H3,(H,34,35,36)/b7-5-,21-4+.

What are the key properties of 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 529.09 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]pyrimidin-2-yl]amino]-3-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 171627306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).