N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

C27H28F5N7O2 — CID 87507792

IUPACN-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C(F)(F)F)c1ccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)cc1
InChIInChI=1S/C27H28F5N7O2/c1-15(2)38(24(40)27(30,31)32)17-10-8-16(9-11-17)21-18-14-34-26(41)39(22-19(28)6-5-7-20(22)29)23(18)36-25(35-21)33-12-13-37(3)4/h5-11,15H,12-14H2,1-4H3,(H,34,41)(H,33,35,36)
InChIKeyXIHPNUJCBWRTQG-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.06
Rot. Bonds8

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

N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507792) has the molecular formula C27H28F5N7O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507792
Molecular FormulaC27H28F5N7O2
Molecular Weight577.56 g/mol
Exact Mass577.22
IUPAC NameN-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C(F)(F)F)c1ccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)cc1
InChIInChI=1S/C27H28F5N7O2/c1-15(2)38(24(40)27(30,31)32)17-10-8-16(9-11-17)21-18-14-34-26(41)39(22-19(28)6-5-7-20(22)29)23(18)36-25(35-21)33-12-13-37(3)4/h5-11,15H,12-14H2,1-4H3,(H,34,41)(H,33,35,36)
InChIKeyXIHPNUJCBWRTQG-UHFFFAOYSA-N
XLogP5.06
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The IUPAC name of N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507792) is N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is CC(C)N(C(=O)C(F)(F)F)c1ccc(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is XIHPNUJCBWRTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N7O2/c1-15(2)38(24(40)27(30,31)32)17-10-8-16(9-11-17)21-18-14-34-26(41)39(22-19(28)6-5-7-20(22)29)23(18)36-25(35-21)33-12-13-37(3)4/h5-11,15H,12-14H2,1-4H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 577.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]phenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87507792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).