N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide

C28H38N8O3 — CID 121269132

About N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 121269132) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 121269132
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(C(C)(C)C)n3)n2)c(OC)cc1N(C)C1COC1
• InChI: InChI=1S/C28H38N8O3/c1-9-25(37)30-20-12-21(23(38-8)13-22(20)35(7)19-16-39-17-19)31-27-29-11-10-24(32-27)36-15-18(14-34(5)6)26(33-36)28(2,3)4/h9-13,15,19H,1,14,16-17H2,2-8H3,(H,30,37)(H,29,31,32)
• InChIKey: QYFYCBBKVYYMJW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide (CID 121269132) is N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(C(C)(C)C)n3)n2)c(OC)cc1N(C)C1COC1.

What is the InChIKey of N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is QYFYCBBKVYYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-9-25(37)30-20-12-21(23(38-8)13-22(20)35(7)19-16-39-17-19)31-27-29-11-10-24(32-27)36-15-18(14-34(5)6)26(33-36)28(2,3)4/h9-13,15,19H,1,14,16-17H2,2-8H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 534.67 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(oxetan-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).