1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H22N6O2 — CID 162728758

About 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162728758) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162728758
• Molecular Formula: C25H22N6O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2cc(C#Cc3ccc4oc(C5CC5)nc4c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H22N6O2/c1-2-21(32)30-10-9-18(13-30)31-12-17(22-23(26)27-14-28-24(22)31)5-3-15-4-8-20-19(11-15)29-25(33-20)16-6-7-16/h2,4,8,11-12,14,16,18H,1,6-7,9-10,13H2,(H2,26,27,28)/t18-/m0/s1
• InChIKey: DVUQGZHBNYZKHU-SFHVURJKSA-N
• XLogP: 3.39
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162728758) is 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(C#Cc3ccc4oc(C5CC5)nc4c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DVUQGZHBNYZKHU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-2-21(32)30-10-9-18(13-30)31-12-17(22-23(26)27-14-28-24(22)31)5-3-15-4-8-20-19(11-15)29-25(33-20)16-6-7-16/h2,4,8,11-12,14,16,18H,1,6-7,9-10,13H2,(H2,26,27,28)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 438.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162728758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).