8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

C29H31F4N7O2 — CID 167526305

IUPAC8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESC[C@H]1CNC[C@H](C)N1c1nc(OC[C@@H]2CCCN2C)nc2c(=O)n(-c3cccc4cccc(F)c34)c(C(F)(F)F)nc12
InChIInChI=1S/C29H31F4N7O2/c1-16-13-34-14-17(2)39(16)25-23-24(36-28(37-25)42-15-19-9-6-12-38(19)3)26(41)40(27(35-23)29(31,32)33)21-11-5-8-18-7-4-10-20(30)22(18)21/h4-5,7-8,10-11,16-17,19,34H,6,9,12-15H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyHJKBYRHWGHZGRL-LNLFQRSKSA-N
MW585.61 g/mol
LogP4.15
Rot. Bonds5

About 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 167526305) has the molecular formula C29H31F4N7O2 and a molecular weight of 585.61 g/mol. Its IUPAC name is 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
PubChem CID167526305
Molecular FormulaC29H31F4N7O2
Molecular Weight585.61 g/mol
Exact Mass585.25
IUPAC Name8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESC[C@H]1CNC[C@H](C)N1c1nc(OC[C@@H]2CCCN2C)nc2c(=O)n(-c3cccc4cccc(F)c34)c(C(F)(F)F)nc12
InChIInChI=1S/C29H31F4N7O2/c1-16-13-34-14-17(2)39(16)25-23-24(36-28(37-25)42-15-19-9-6-12-38(19)3)26(41)40(27(35-23)29(31,32)33)21-11-5-8-18-7-4-10-20(30)22(18)21/h4-5,7-8,10-11,16-17,19,34H,6,9,12-15H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyHJKBYRHWGHZGRL-LNLFQRSKSA-N
XLogP4.15
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
CID 167526319
3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
CID 167526290
2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250293
3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
CID 167526348
benzyl (2S)-2-(cyanomethyl)-4-[3-(8-methylnaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 167526279
2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
CID 167526357
2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167526388
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 172751841
2-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175844774
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 166063652
benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 175393115
8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 166673469

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 167526305) is 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is C[C@H]1CNC[C@H](C)N1c1nc(OC[C@@H]2CCCN2C)nc2c(=O)n(-c3cccc4cccc(F)c34)c(C(F)(F)F)nc12.
What is the InChIKey of 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is HJKBYRHWGHZGRL-LNLFQRSKSA-N. The full InChI is InChI=1S/C29H31F4N7O2/c1-16-13-34-14-17(2)39(16)25-23-24(36-28(37-25)42-15-19-9-6-12-38(19)3)26(41)40(27(35-23)29(31,32)33)21-11-5-8-18-7-4-10-20(30)22(18)21/h4-5,7-8,10-11,16-17,19,34H,6,9,12-15H2,1-3H3/t16-,17-,19-/m0/s1.
What are the key properties of 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 585.61 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-3-(8-fluoronaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167526305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).