1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C21H29N7O2 — CID 146438379

About 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146438379) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146438379
• Molecular Formula: C21H29N7O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.24
• IUPAC Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ccn[nH]3)n2)C1
• InChI: InChI=1S/C21H29N7O2/c1-2-21(29)28-7-3-4-17(15-28)23-19-12-16(14-27-8-10-30-11-9-27)13-20(25-19)24-18-5-6-22-26-18/h2,5-6,12-13,17H,1,3-4,7-11,14-15H2,(H3,22,23,24,25,26)/t17-/m0/s1
• InChIKey: UTSIWVWSEJBGKY-KRWDZBQOSA-N
• XLogP: 1.97
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
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 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146438379) is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ccn[nH]3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is UTSIWVWSEJBGKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-2-21(29)28-7-3-4-17(15-28)23-19-12-16(14-27-8-10-30-11-9-27)13-20(25-19)24-18-5-6-22-26-18/h2,5-6,12-13,17H,1,3-4,7-11,14-15H2,(H3,22,23,24,25,26)/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 411.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146438379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).