1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one

C34H37N7O2 — CID 160663451

About 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one

1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one (PubChem CID 160663451) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one
• PubChem CID: 160663451
• Molecular Formula: C34H37N7O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.30
• IUPAC Name: 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one
• SMILES: C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C34H37N7O2/c1-3-5-24(2)38-27-6-4-13-41(22-27)29-11-12-35-28(19-29)20-30(42)18-25-7-9-26(10-8-25)32-21-31-33(39-32)36-23-37-34(31)40-14-16-43-17-15-40/h7-12,19,21,23,27,38H,2,4,6,13-18,20,22H2,1H3,(H,36,37,39)
• InChIKey: UJOBPTJCIDVIIP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one (CID 160663451) is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one is C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one?

The InChIKey is UJOBPTJCIDVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-3-5-24(2)38-27-6-4-13-41(22-27)29-11-12-35-28(19-29)20-30(42)18-25-7-9-26(10-8-25)32-21-31-33(39-32)36-23-37-34(31)40-14-16-43-17-15-40/h7-12,19,21,23,27,38H,2,4,6,13-18,20,22H2,1H3,(H,36,37,39).

What are the key properties of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one?

1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one has a molecular weight of 575.72 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 160663451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).