1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

C35H35F3N10O3 — CID 166663656

IUPAC1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1
InChIInChI=1S/C35H35F3N10O3/c1-21-8-9-23(31-40-19-27(43-31)26-6-4-5-7-29(26)51-35(36,37)38)16-28(21)48-20-24-17-41-33(44-32(24)45(3)34(48)50)42-25-10-11-30(39-18-25)47-14-12-46(13-15-47)22(2)49/h4-11,16-19,34,50H,12-15,20H2,1-3H3,(H,40,43)(H,41,42,44)
InChIKeyGKLJRQBGBBMFRR-UHFFFAOYSA-N
MW700.73 g/mol
LogP5.28
Rot. Bonds7

About 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 166663656) has the molecular formula C35H35F3N10O3 and a molecular weight of 700.73 g/mol. Its IUPAC name is 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID166663656
Molecular FormulaC35H35F3N10O3
Molecular Weight700.73 g/mol
Exact Mass700.28
IUPAC Name1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1
InChIInChI=1S/C35H35F3N10O3/c1-21-8-9-23(31-40-19-27(43-31)26-6-4-5-7-29(26)51-35(36,37)38)16-28(21)48-20-24-17-41-33(44-32(24)45(3)34(48)50)42-25-10-11-30(39-18-25)47-14-12-46(13-15-47)22(2)49/h4-11,16-19,34,50H,12-15,20H2,1-3H3,(H,40,43)(H,41,42,44)
InChIKeyGKLJRQBGBBMFRR-UHFFFAOYSA-N
XLogP5.28
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (CID 166663656) is 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(O)N(c3cc(-c5ncc(-c6ccccc6OC(F)(F)F)[nH]5)ccc3C)C4)cn2)CC1.
What is the InChIKey of 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is GKLJRQBGBBMFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N10O3/c1-21-8-9-23(31-40-19-27(43-31)26-6-4-5-7-29(26)51-35(36,37)38)16-28(21)48-20-24-17-41-33(44-32(24)45(3)34(48)50)42-25-10-11-30(39-18-25)47-14-12-46(13-15-47)22(2)49/h4-11,16-19,34,50H,12-15,20H2,1-3H3,(H,40,43)(H,41,42,44).
What are the key properties of 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 700.73 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[7-hydroxy-8-methyl-6-[2-methyl-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166663656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).