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

C26H29F2N7O2 — CID 68585915

IUPAC2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C26H29F2N7O2/c1-4-12-29-24(36)17-9-6-5-8-16(17)21-18-15-31-26(37)35(22-19(27)10-7-11-20(22)28)23(18)33-25(32-21)30-13-14-34(2)3/h5-11H,4,12-15H2,1-3H3,(H,29,36)(H,31,37)(H,30,32,33)
InChIKeyRPDGLDMAKVXPOA-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.90
Rot. Bonds9

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

2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide (PubChem CID 68585915) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide
PubChem CID68585915
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C26H29F2N7O2/c1-4-12-29-24(36)17-9-6-5-8-16(17)21-18-15-31-26(37)35(22-19(27)10-7-11-20(22)28)23(18)33-25(32-21)30-13-14-34(2)3/h5-11H,4,12-15H2,1-3H3,(H,29,36)(H,31,37)(H,30,32,33)
InChIKeyRPDGLDMAKVXPOA-UHFFFAOYSA-N
XLogP3.90
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302550
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-methylbenzamide
CID 59208041
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
CID 158040513
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide
CID 59208060
[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 140509229
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 87544479
N-(5-cyano-2-pyridinyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 58730599
3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59208097
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
4-[[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]methyl]benzamide
CID 91557535

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide?
The IUPAC name of 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide (CID 68585915) is 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide.
What is the SMILES notation for 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide?
The canonical SMILES for 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide is CCCNC(=O)c1ccccc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide?
The InChIKey is RPDGLDMAKVXPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-4-12-29-24(36)17-9-6-5-8-16(17)21-18-15-31-26(37)35(22-19(27)10-7-11-20(22)28)23(18)33-25(32-21)30-13-14-34(2)3/h5-11H,4,12-15H2,1-3H3,(H,29,36)(H,31,37)(H,30,32,33).
What are the key properties of 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide?
2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide has a molecular weight of 509.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide is sourced from PubChem (CID 68585915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).