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

C34H34F5N7O2 — CID 87544351

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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(NCCCN(C)c2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C34H34F5N7O2/c1-20(2)45(31(47)34(37,38)39)23-15-14-21(3)24(18-23)28-25-19-41-33(48)46(29-26(35)12-8-13-27(29)36)30(25)43-32(42-28)40-16-9-17-44(4)22-10-6-5-7-11-22/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3,(H,41,48)(H,40,42,43)
InChIKeyBARUQSBOCYJLIF-UHFFFAOYSA-N
MW667.68 g/mol
LogP7.33
Rot. Bonds10

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

N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87544351) has the molecular formula C34H34F5N7O2 and a molecular weight of 667.68 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87544351
Molecular FormulaC34H34F5N7O2
Molecular Weight667.68 g/mol
Exact Mass667.27
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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(NCCCN(C)c2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C34H34F5N7O2/c1-20(2)45(31(47)34(37,38)39)23-15-14-21(3)24(18-23)28-25-19-41-33(48)46(29-26(35)12-8-13-27(29)36)30(25)43-32(42-28)40-16-9-17-44(4)22-10-6-5-7-11-22/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3,(H,41,48)(H,40,42,43)
InChIKeyBARUQSBOCYJLIF-UHFFFAOYSA-N
XLogP7.33
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.68
LogP ≤ 57.33
H-Bond Donors ≤ 52
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 N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87544351) is N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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(NCCCN(C)c2ccccc2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is BARUQSBOCYJLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N7O2/c1-20(2)45(31(47)34(37,38)39)23-15-14-21(3)24(18-23)28-25-19-41-33(48)46(29-26(35)12-8-13-27(29)36)30(25)43-32(42-28)40-16-9-17-44(4)22-10-6-5-7-11-22/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3,(H,41,48)(H,40,42,43).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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 667.68 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-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 87544351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).