N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

C37H39F5N8O2 — CID 87507785

IUPACN-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCN(Cc3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H39F5N8O2/c1-23(2)49(34(51)37(40,41)42)26-13-12-24(3)27(20-26)31-28-21-44-36(52)50(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-14-15-47-16-18-48(19-17-47)22-25-8-5-4-6-9-25/h4-13,20,23H,14-19,21-22H2,1-3H3,(H,44,52)(H,43,45,46)
InChIKeyBMIOQKIJLFQWTE-UHFFFAOYSA-N
MW722.76 g/mol
LogP6.62
Rot. Bonds10

About N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507785) has the molecular formula C37H39F5N8O2 and a molecular weight of 722.76 g/mol. Its IUPAC name is N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507785
Molecular FormulaC37H39F5N8O2
Molecular Weight722.76 g/mol
Exact Mass722.31
IUPAC NameN-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCN(Cc3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C37H39F5N8O2/c1-23(2)49(34(51)37(40,41)42)26-13-12-24(3)27(20-26)31-28-21-44-36(52)50(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-14-15-47-16-18-48(19-17-47)22-25-8-5-4-6-9-25/h4-13,20,23H,14-19,21-22H2,1-3H3,(H,44,52)(H,43,45,46)
InChIKeyBMIOQKIJLFQWTE-UHFFFAOYSA-N
XLogP6.62
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The IUPAC name of N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507785) is N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is Cc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCN(Cc3ccccc3)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is BMIOQKIJLFQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F5N8O2/c1-23(2)49(34(51)37(40,41)42)26-13-12-24(3)27(20-26)31-28-21-44-36(52)50(32-29(38)10-7-11-30(32)39)33(28)46-35(45-31)43-14-15-47-16-18-48(19-17-47)22-25-8-5-4-6-9-25/h4-13,20,23H,14-19,21-22H2,1-3H3,(H,44,52)(H,43,45,46).
What are the key properties of N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 722.76 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87507785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).