N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

C32H37N9O3 — CID 58441501

About N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 58441501) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 58441501
• Molecular Formula: C32H37N9O3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.30
• IUPAC Name: N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc(NC(=O)NC)cc5)nc43)CC2)c1
• InChI: InChI=1S/C32H37N9O3/c1-3-28(42)35-25-6-4-5-22(19-25)21-39-13-11-26(12-14-39)41-31-27(20-34-41)30(40-15-17-44-18-16-40)37-29(38-31)23-7-9-24(10-8-23)36-32(43)33-2/h3-10,19-20,26H,1,11-18,21H2,2H3,(H,35,42)(H2,33,36,43)
• InChIKey: FSAAKQIPLMEARH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 58441501) is N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc(NC(=O)NC)cc5)nc43)CC2)c1.

What is the InChIKey of N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is FSAAKQIPLMEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-3-28(42)35-25-6-4-5-22(19-25)21-39-13-11-26(12-14-39)41-31-27(20-34-41)30(40-15-17-44-18-16-40)37-29(38-31)23-7-9-24(10-8-23)36-32(43)33-2/h3-10,19-20,26H,1,11-18,21H2,2H3,(H,35,42)(H2,33,36,43).

What are the key properties of N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 595.71 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58441501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).