3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide

C27H31F2N7O2 — CID 59208005

IUPAC3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1-c1nc(NCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C27H31F2N7O2/c1-15(2)30-11-12-31-26-33-22(18-13-17(10-9-16(18)3)25(37)35(4)5)19-14-32-27(38)36(24(19)34-26)23-20(28)7-6-8-21(23)29/h6-10,13,15,30H,11-12,14H2,1-5H3,(H,32,38)(H,31,33,34)
InChIKeyXFYBBTXEZRWYDS-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.20
Rot. Bonds8

About 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide

3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide (PubChem CID 59208005) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
PubChem CID59208005
Molecular FormulaC27H31F2N7O2
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C)cc1-c1nc(NCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C27H31F2N7O2/c1-15(2)30-11-12-31-26-33-22(18-13-17(10-9-16(18)3)25(37)35(4)5)19-14-32-27(38)36(24(19)34-26)23-20(28)7-6-8-21(23)29/h6-10,13,15,30H,11-12,14H2,1-5H3,(H,32,38)(H,31,33,34)
InChIKeyXFYBBTXEZRWYDS-UHFFFAOYSA-N
XLogP4.20
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide (CID 59208005) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)C)cc1-c1nc(NCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide?
The InChIKey is XFYBBTXEZRWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-15(2)30-11-12-31-26-33-22(18-13-17(10-9-16(18)3)25(37)35(4)5)19-14-32-27(38)36(24(19)34-26)23-20(28)7-6-8-21(23)29/h6-10,13,15,30H,11-12,14H2,1-5H3,(H,32,38)(H,31,33,34).
What are the key properties of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide?
3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide has a molecular weight of 523.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide is sourced from PubChem (CID 59208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).