4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C37H45N9O4 — CID 170609567

About 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 170609567) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 170609567
• Molecular Formula: C37H45N9O4
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.36
• IUPAC Name: 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: C=C(CN1CCOCC1)C(=O)NCC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C37H45N9O4/c1-26(22-44-11-15-49-16-12-44)36(47)39-21-28-3-2-10-45(24-28)23-27-8-9-38-33(19-27)37(48)42-30-6-4-29(5-7-30)32-20-31-34(43-32)40-25-41-35(31)46-13-17-50-18-14-46/h4-9,19-20,25,28H,1-3,10-18,21-24H2,(H,39,47)(H,42,48)(H,40,41,43)
• InChIKey: MFCBCSIYJGDNFB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 140.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 170609567) is 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is C=C(CN1CCOCC1)C(=O)NCC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is MFCBCSIYJGDNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O4/c1-26(22-44-11-15-49-16-12-44)36(47)39-21-28-3-2-10-45(24-28)23-27-8-9-38-33(19-27)37(48)42-30-6-4-29(5-7-30)32-20-31-34(43-32)40-25-41-35(31)46-13-17-50-18-14-46/h4-9,19-20,25,28H,1-3,10-18,21-24H2,(H,39,47)(H,42,48)(H,40,41,43).

What are the key properties of 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 679.83 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 170609567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).