1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H28ClN7O2 — CID 46240513

About 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 46240513) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 46240513
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N(C)C)ncnc32)C1
• InChI: InChI=1S/C27H28ClN7O2/c1-4-23(36)34-13-7-9-20(15-34)35-27-24(26(33(2)3)30-17-31-27)25(32-35)18-10-11-22(21(28)14-18)37-16-19-8-5-6-12-29-19/h4-6,8,10-12,14,17,20H,1,7,9,13,15-16H2,2-3H3
• InChIKey: SFXHKXGVTHCFOD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 46240513) is 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N(C)C)ncnc32)C1.

What is the InChIKey of 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SFXHKXGVTHCFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-4-23(36)34-13-7-9-20(15-34)35-27-24(26(33(2)3)30-17-31-27)25(32-35)18-10-11-22(21(28)14-18)37-16-19-8-5-6-12-29-19/h4-6,8,10-12,14,17,20H,1,7,9,13,15-16H2,2-3H3.

What are the key properties of 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 518.02 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46240513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).