8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one

C29H28F3N7O3 — CID 174062240

About 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one

8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 174062240) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 174062240
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COCCOc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(/N=C(\C)C=C(N)C(F)(F)F)cc3)c2n1
• InChI: InChI=1S/C29H28F3N7O3/c1-17(13-22(33)29(30,31)32)37-21-8-3-18(4-9-21)15-39-23(40)10-7-20-14-34-26(38-27(20)39)24-25(19-5-6-19)35-16-36-28(24)42-12-11-41-2/h3-4,7-10,13-14,16,19H,5-6,11-12,15,33H2,1-2H3/b22-13?,37-17+
• InChIKey: RTJSHKCVZZLICW-YPUOJSBOSA-N
• XLogP: 4.70
• TPSA: 130.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one (CID 174062240) is 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one is COCCOc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(/N=C(\C)C=C(N)C(F)(F)F)cc3)c2n1.

What is the InChIKey of 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RTJSHKCVZZLICW-YPUOJSBOSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-17(13-22(33)29(30,31)32)37-21-8-3-18(4-9-21)15-39-23(40)10-7-20-14-34-26(38-27(20)39)24-25(19-5-6-19)35-16-36-28(24)42-12-11-41-2/h3-4,7-10,13-14,16,19H,5-6,11-12,15,33H2,1-2H3/b22-13?,37-17+.

What are the key properties of 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 579.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(4-amino-5,5,5-trifluoropent-3-en-2-ylidene)amino]phenyl]methyl]-2-[4-cyclopropyl-6-(2-methoxyethoxy)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 174062240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).