1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C23H33N9O — CID 172778450

About 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172778450) has the molecular formula C23H33N9O and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172778450
• Molecular Formula: C23H33N9O
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.28
• IUPAC Name: 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccn(CCN(CC)CC)n3)nc3[nH]ccc23)C1
• InChI: InChI=1S/C23H33N9O/c1-4-20(33)31-12-7-8-17(16-31)25-22-18-9-11-24-21(18)27-23(28-22)26-19-10-13-32(29-19)15-14-30(5-2)6-3/h4,9-11,13,17H,1,5-8,12,14-16H2,2-3H3,(H3,24,25,26,27,28,29)/t17-/m1/s1
• InChIKey: NXRVDGVVBLWXRO-QGZVFWFLSA-N
• XLogP: 2.83
• TPSA: 107.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172778450) is 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccn(CCN(CC)CC)n3)nc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NXRVDGVVBLWXRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N9O/c1-4-20(33)31-12-7-8-17(16-31)25-22-18-9-11-24-21(18)27-23(28-22)26-19-10-13-32(29-19)15-14-30(5-2)6-3/h4,9-11,13,17H,1,5-8,12,14-16H2,2-3H3,(H3,24,25,26,27,28,29)/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 451.58 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).