(E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide

C28H30N8O3 — CID 90228806

About (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide

(E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide (PubChem CID 90228806) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide
• PubChem CID: 90228806
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide
• SMILES: O=C(/C=C/CN1CC2CCC2C1)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4cnoc4)nc32)c1
• InChI: InChI=1S/C28H30N8O3/c37-25(5-2-10-34-14-18-6-7-19(18)15-34)31-21-3-1-4-24(11-21)36-26-20(16-35(28(36)38)23-8-9-23)12-29-27(33-26)32-22-13-30-39-17-22/h1-5,11-13,17-19,23H,6-10,14-16H2,(H,31,37)(H,29,32,33)/b5-2+
• InChIKey: DXDBVRCPZGVLNK-GORDUTHDSA-N
• XLogP: 4.28
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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 (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide (CID 90228806) is (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide is O=C(/C=C/CN1CC2CCC2C1)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4cnoc4)nc32)c1.

What is the InChIKey of (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide?

The InChIKey is DXDBVRCPZGVLNK-GORDUTHDSA-N. The full InChI is InChI=1S/C28H30N8O3/c37-25(5-2-10-34-14-18-6-7-19(18)15-34)31-21-3-1-4-24(11-21)36-26-20(16-35(28(36)38)23-8-9-23)12-29-27(33-26)32-22-13-30-39-17-22/h1-5,11-13,17-19,23H,6-10,14-16H2,(H,31,37)(H,29,32,33)/b5-2+.

What are the key properties of (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide?

(E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide has a molecular weight of 526.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-azabicyclo[3.2.0]heptan-3-yl)-N-[3-[3-cyclopropyl-7-(1,2-oxazol-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]but-2-enamide is sourced from PubChem (CID 90228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).