N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide

C29H32N8O3S — CID 156755240

About N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide

N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide (PubChem CID 156755240) has the molecular formula C29H32N8O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide
• PubChem CID: 156755240
• Molecular Formula: C29H32N8O3S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4cccs4)n3)n2)c(OC)cc1N1CC2(COC2)C1
• InChI: InChI=1S/C29H32N8O3S/c1-5-26(38)31-20-11-21(23(39-4)12-22(20)36-15-29(16-36)17-40-18-29)32-28-30-9-8-25(33-28)37-14-19(13-35(2)3)27(34-37)24-7-6-10-41-24/h5-12,14H,1,13,15-18H2,2-4H3,(H,31,38)(H,30,32,33)
• InChIKey: BFFDFINXFJTSGH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide (CID 156755240) is N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4cccs4)n3)n2)c(OC)cc1N1CC2(COC2)C1.

What is the InChIKey of N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide?

The InChIKey is BFFDFINXFJTSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3S/c1-5-26(38)31-20-11-21(23(39-4)12-22(20)36-15-29(16-36)17-40-18-29)32-28-30-9-8-25(33-28)37-14-19(13-35(2)3)27(34-37)24-7-6-10-41-24/h5-12,14H,1,13,15-18H2,2-4H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide?

N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide has a molecular weight of 572.70 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 156755240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).