N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H28F2N8O3 — CID 122474884

About N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122474884) has the molecular formula C28H28F2N8O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122474884
• Molecular Formula: C28H28F2N8O3
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.23
• IUPAC Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(C)nc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc32)c1
• InChI: InChI=1S/C28H28F2N8O3/c1-3-23(40)33-18-5-4-6-19(15-18)38-17(2)32-27(41)20-16-31-28(35-26(20)38)34-21-7-8-22(25(30)24(21)29)37-11-9-36(10-12-37)13-14-39/h3-8,15-16,39H,1,9-14H2,2H3,(H,33,40)(H,31,34,35)
• InChIKey: ZTWZDGJYFFKBFL-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122474884) is N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(C)nc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc32)c1.

What is the InChIKey of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is ZTWZDGJYFFKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O3/c1-3-23(40)33-18-5-4-6-19(15-18)38-17(2)32-27(41)20-16-31-28(35-26(20)38)34-21-7-8-22(25(30)24(21)29)37-11-9-36(10-12-37)13-14-39/h3-8,15-16,39H,1,9-14H2,2H3,(H,33,40)(H,31,34,35).

What are the key properties of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 562.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).