1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one

C17H18ClFN8O — CID 89457251

About 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 89457251) has the molecular formula C17H18ClFN8O and a molecular weight of 404.84 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 89457251
• Molecular Formula: C17H18ClFN8O
• Molecular Weight: 404.84 g/mol
• Exact Mass: 404.13
• IUPAC Name: 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
• InChI: InChI=1S/C17H18ClFN8O/c1-3-13(28)27-7-11(19)12(8-27)23-16-14-10(18)5-20-15(14)24-17(25-16)22-9-4-21-26(2)6-9/h3-6,11-12H,1,7-8H2,2H3,(H3,20,22,23,24,25)/t11-,12-/m0/s1
• InChIKey: YTOUVESELJLHFC-RYUDHWBXSA-N
• XLogP: 2.24
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.84
LogP ≤ 5	2.24
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,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (CID 89457251) is 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1.

What is the InChIKey of 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YTOUVESELJLHFC-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18ClFN8O/c1-3-13(28)27-7-11(19)12(8-27)23-16-14-10(18)5-20-15(14)24-17(25-16)22-9-4-21-26(2)6-9/h3-6,11-12H,1,7-8H2,2H3,(H3,20,22,23,24,25)/t11-,12-/m0/s1.

What are the key properties of 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 404.84 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89457251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).