N-[3-[2-(4-butylpiperazin-1-yl)-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

C32H36F5N7O2 — CID 87507089

IUPACN-[3-[2-(4-butylpiperazin-1-yl)-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
SMILESCCCCN1CCN(c2nc(-c3cc(N(C(=O)C(F)(F)F)C(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C32H36F5N7O2/c1-5-6-12-41-13-15-42(16-14-41)30-39-26(22-17-21(11-10-20(22)4)43(19(2)3)29(45)32(35,36)37)23-18-38-31(46)44(28(23)40-30)27-24(33)8-7-9-25(27)34/h7-11,17,19H,5-6,12-16,18H2,1-4H3,(H,38,46)
InChIKeyGRLOHWLQSZZUHK-UHFFFAOYSA-N
MW645.68 g/mol
LogP6.32
Rot. Bonds8

About N-[3-[2-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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 87507089) has the molecular formula C32H36F5N7O2 and a molecular weight of 645.68 g/mol. Its IUPAC name is N-[3-[2-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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 CID87507089
Molecular FormulaC32H36F5N7O2
Molecular Weight645.68 g/mol
Exact Mass645.29
IUPAC NameN-[3-[2-(4-butylpiperazin-1-yl)-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
SMILESCCCCN1CCN(c2nc(-c3cc(N(C(=O)C(F)(F)F)C(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C32H36F5N7O2/c1-5-6-12-41-13-15-42(16-14-41)30-39-26(22-17-21(11-10-20(22)4)43(19(2)3)29(45)32(35,36)37)23-18-38-31(46)44(28(23)40-30)27-24(33)8-7-9-25(27)34/h7-11,17,19H,5-6,12-16,18H2,1-4H3,(H,38,46)
InChIKeyGRLOHWLQSZZUHK-UHFFFAOYSA-N
XLogP6.32
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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 87507089) is N-[3-[2-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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 CCCCN1CCN(c2nc(-c3cc(N(C(=O)C(F)(F)F)C(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.
What is the InChIKey of N-[3-[2-(4-butylpiperazin-1-yl)-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 GRLOHWLQSZZUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N7O2/c1-5-6-12-41-13-15-42(16-14-41)30-39-26(22-17-21(11-10-20(22)4)43(19(2)3)29(45)32(35,36)37)23-18-38-31(46)44(28(23)40-30)27-24(33)8-7-9-25(27)34/h7-11,17,19H,5-6,12-16,18H2,1-4H3,(H,38,46).
What are the key properties of N-[3-[2-(4-butylpiperazin-1-yl)-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-(4-butylpiperazin-1-yl)-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 645.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-butylpiperazin-1-yl)-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 87507089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).