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

C16H18ClN5O — CID 167301661

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

1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one (PubChem CID 167301661) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one
• PubChem CID: 167301661
• Molecular Formula: C16H18ClN5O
• Molecular Weight: 331.81 g/mol
• Exact Mass: 331.12
• IUPAC Name: 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(Nc2ncnc3[nH]cc(Cl)c23)CC[C@@H]1C
• InChI: InChI=1S/C16H18ClN5O/c1-3-13(23)22-7-6-11(5-4-10(22)2)21-16-14-12(17)8-18-15(14)19-9-20-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,18,19,20,21)/t10-/m0/s1
• InChIKey: KBDQKQSLXSPTRT-JTQLQIEISA-N
• XLogP: 3.10
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.81
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one (CID 167301661) is 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(Nc2ncnc3[nH]cc(Cl)c23)CC[C@@H]1C.

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

The InChIKey is KBDQKQSLXSPTRT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-3-13(23)22-7-6-11(5-4-10(22)2)21-16-14-12(17)8-18-15(14)19-9-20-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,18,19,20,21)/t10-/m0/s1.

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

1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one has a molecular weight of 331.81 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methyl-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167301661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).