(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide

C₃₁H₃₄ClN₉O₂ — CID 156715624

About (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide

(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide (PubChem CID 156715624) has the molecular formula C₃₁H₃₄ClN₉O₂ and a molecular weight of 600.13 g/mol. Its IUPAC name is (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide
• PubChem CID: 156715624
• Molecular Formula: C₃₁H₃₄ClN₉O₂
• Molecular Weight: 600.13 g/mol
• Exact Mass: 599.25
• IUPAC Name: (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide
• SMILES: CCCN(CC)C/C=C/C(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4cn(C)nc4Cl)nc32)c1
• InChI: InChI=1S/C31H34ClN9O2/c1-4-16-39(5-2)17-10-15-27(42)34-23-11-9-14-25(18-23)41-29-22(20-40(31(41)43)24-12-7-6-8-13-24)19-33-30(36-29)35-26-21-38(3)37-28(26)32/h6-15,18-19,21H,4-5,16-17,20H2,1-3H3,(H,34,42)(H,33,35,36)/b15-10+
• InChIKey: AOTDIXIZETXAHM-XNTDXEJSSA-N
• XLogP: 6.11
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.13
LogP ≤ 5	6.11
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)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide?

The IUPAC name of (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide (CID 156715624) is (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide is CCCN(CC)C/C=C/C(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4cn(C)nc4Cl)nc32)c1.

What is the InChIKey of (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide?

The InChIKey is AOTDIXIZETXAHM-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H34ClN9O2/c1-4-16-39(5-2)17-10-15-27(42)34-23-11-9-14-25(18-23)41-29-22(20-40(31(41)43)24-12-7-6-8-13-24)19-33-30(36-29)35-26-21-38(3)37-28(26)32/h6-15,18-19,21H,4-5,16-17,20H2,1-3H3,(H,34,42)(H,33,35,36)/b15-10+.

What are the key properties of (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide?

(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide has a molecular weight of 600.13 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide is sourced from PubChem (CID 156715624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156715624 — identifiers, structure, computed properties (public domain)

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