N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

C56H62N14O3S — CID 123212828

About N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 123212828) has the molecular formula C56H62N14O3S and a molecular weight of 1011.27 g/mol. Its IUPAC name is N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 123212828
• Molecular Formula: C56H62N14O3S
• Molecular Weight: 1011.27 g/mol
• Exact Mass: 1010.49
• IUPAC Name: N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2cc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
• InChI: InChI=1S/C28H31N7O2.C28H31N7OS/c2*1-5-26(36)31-21-7-6-8-22(16-21)37-27-17-24(32-25-9-12-29-35(25)27)33-28-18(2)15-23(19(3)30-28)20-10-13-34(4)14-11-20/h2*5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: BZKRCQHQQJVZBY-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 184.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.27
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (CID 123212828) is N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2cc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.

What is the InChIKey of N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

The InChIKey is BZKRCQHQQJVZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2.C28H31N7OS/c2*1-5-26(36)31-21-7-6-8-22(16-21)37-27-17-24(32-25-9-12-29-35(25)27)33-28-18(2)15-23(19(3)30-28)20-10-13-34(4)14-11-20/h2*5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 1011.27 g/mol, XLogP of 10.78, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 123212828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).