N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C25H33N7O — CID 170358162

About N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 170358162) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 170358162
• Molecular Formula: C25H33N7O
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.27
• IUPAC Name: N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2cc(N[C@H]3CCNC(C)(C)C3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C25H33N7O/c1-6-23(33)30-18-9-7-8-17(12-18)29-22-13-21(28-19-10-11-26-25(4,5)14-19)31-24-20(16(2)3)15-27-32(22)24/h6-9,12-13,15-16,19,26,29H,1,10-11,14H2,2-5H3,(H,28,31)(H,30,33)/t19-/m0/s1
• InChIKey: IHHOFVTZAPMKHC-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 95.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 170358162) is N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(N[C@H]3CCNC(C)(C)C3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is IHHOFVTZAPMKHC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N7O/c1-6-23(33)30-18-9-7-8-17(12-18)29-22-13-21(28-19-10-11-26-25(4,5)14-19)31-24-20(16(2)3)15-27-32(22)24/h6-9,12-13,15-16,19,26,29H,1,10-11,14H2,2-5H3,(H,28,31)(H,30,33)/t19-/m0/s1.

What are the key properties of N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 447.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 170358162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).