N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

C37H48N10O3 — CID 172623829

About N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (PubChem CID 172623829) has the molecular formula C37H48N10O3 and a molecular weight of 680.86 g/mol. Its IUPAC name is N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

Molecular Properties

• Compound Name: N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
• PubChem CID: 172623829
• Molecular Formula: C37H48N10O3
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.39
• IUPAC Name: N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
• SMILES: C=C(CN1CCNCC1)C(=O)NC1CCCN(Cc2ccnc(C=O)c2)C1.CNc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C20H29N5O2.C17H19N5O/c1-16(12-24-9-6-21-7-10-24)20(27)23-18-3-2-8-25(14-18)13-17-4-5-22-19(11-17)15-26;1-18-13-4-2-12(3-5-13)15-10-14-16(21-15)19-11-20-17(14)22-6-8-23-9-7-22/h4-5,11,15,18,21H,1-3,6-10,12-14H2,(H,23,27);2-5,10-11,18H,6-9H2,1H3,(H,19,20,21)
• InChIKey: DJIVXBZEPWFUJO-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The IUPAC name of N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (CID 172623829) is N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

What is the SMILES notation for N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The canonical SMILES for N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is C=C(CN1CCNCC1)C(=O)NC1CCCN(Cc2ccnc(C=O)c2)C1.CNc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.

What is the InChIKey of N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The InChIKey is DJIVXBZEPWFUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C17H19N5O/c1-16(12-24-9-6-21-7-10-24)20(27)23-18-3-2-8-25(14-18)13-17-4-5-22-19(11-17)15-26;1-18-13-4-2-12(3-5-13)15-10-14-16(21-15)19-11-20-17(14)22-6-8-23-9-7-22/h4-5,11,15,18,21H,1-3,6-10,12-14H2,(H,23,27);2-5,10-11,18H,6-9H2,1H3,(H,19,20,21).

What are the key properties of N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline has a molecular weight of 680.86 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-formyl-4-pyridinyl)methyl]piperidin-3-yl]-2-(piperazin-1-ylmethyl)prop-2-enamide;N-methyl-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 172623829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).